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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/rna-f38051f9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-f38051f9/inputs/seq.fa: 1 curr_seq: _GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGGCAGAUAGGAGAAGAACACCAGAGAAACACACAUCUUCGGAUGUGGUAUAUUACCUGGUACCCUGUCU 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((((........(((((..((((.((((((....))))))))...))..)))))..)))))))_ nucl1: 41, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 32, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 31, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 28, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 27, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 24, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 15, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 14, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 13, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 12, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 11, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 10, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 9, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (S_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: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1133.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1133.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.234115 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1443.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -477.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789405 (E_RNA) where: Base-Base interactions energy: -295.426 where: short stacking energy: -160.415 Base-Backbone interact. energy: -2.750 local terms energy: -216.612786 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 37.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -575.019973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681371 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -138.213 Base-Backbone interact. energy: -1.778 local terms energy: -205.361962 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -511.370054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.782237 (E_RNA) where: Base-Base interactions energy: -330.433 where: short stacking energy: -152.056 Base-Backbone interact. energy: -1.867 local terms energy: -191.482170 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 12.412 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -525.614177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.614177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.659956 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -152.359 Base-Backbone interact. energy: 0.040 local terms energy: -194.510281 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -557.302020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651529 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.737 local terms energy: -186.850677 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -528.181006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.181006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379601 (E_RNA) where: Base-Base interactions energy: -350.982 where: short stacking energy: -148.226 Base-Backbone interact. energy: 0.478 local terms energy: -193.876200 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 16.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -489.493738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.493738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.569251 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -144.096 Base-Backbone interact. energy: 0.563 local terms energy: -181.381799 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 12.076 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -467.019367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.019367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.161506 (E_RNA) where: Base-Base interactions energy: -305.586 where: short stacking energy: -126.116 Base-Backbone interact. energy: -1.261 local terms energy: -179.314240 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 19.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -330.449269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.449269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.238754 (E_RNA) where: Base-Base interactions energy: -214.245 where: short stacking energy: -75.766 Base-Backbone interact. energy: -1.213 local terms energy: -138.780958 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 23.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -390.050637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.050637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.841014 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -99.134 Base-Backbone interact. energy: -1.012 local terms energy: -159.713307 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 23.790 (S_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: -539.422565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514256 (E_RNA) where: Base-Base interactions energy: -364.947 where: short stacking energy: -182.803 Base-Backbone interact. energy: -0.467 local terms energy: -208.099934 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 34.092 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -614.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.959030 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.960 local terms energy: -202.748216 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -574.133405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483113 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -152.504 Base-Backbone interact. energy: 2.399 local terms energy: -210.598779 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 15.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -640.618241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.618241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.038828 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -187.755 Base-Backbone interact. energy: -0.484 local terms energy: -225.814911 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -657.269168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.269168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.210973 (E_RNA) where: Base-Base interactions energy: -460.853 where: short stacking energy: -197.587 Base-Backbone interact. energy: -1.467 local terms energy: -200.891644 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -587.927114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.087551 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -162.262 Base-Backbone interact. energy: -1.040 local terms energy: -195.551819 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -39.481 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -591.652143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.652143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947309 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -165.132 Base-Backbone interact. energy: 0.804 local terms energy: -191.534612 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -573.921395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774535 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.203 local terms energy: -175.934719 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -446.403092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.403092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.994997 (E_RNA) where: Base-Base interactions energy: -282.874 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.722 local terms energy: -175.399145 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 12.592 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -454.909328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.909328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.465820 (E_RNA) where: Base-Base interactions energy: -312.118 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.154 local terms energy: -155.193996 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 12.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -665.455787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.455787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.043592 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -186.919 Base-Backbone interact. energy: -0.885 local terms energy: -232.377603 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -46.371 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -522.906954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.534174 (E_RNA) where: Base-Base interactions energy: -322.508 where: short stacking energy: -178.549 Base-Backbone interact. energy: -0.210 local terms energy: -227.816467 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 27.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -664.437247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.437247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.865641 (E_RNA) where: Base-Base interactions energy: -479.470 where: short stacking energy: -187.050 Base-Backbone interact. energy: -0.733 local terms energy: -192.661784 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -580.400829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.400829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416593 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.173 local terms energy: -195.670508 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -677.941895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.941895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.193231 (E_RNA) where: Base-Base interactions energy: -455.788 where: short stacking energy: -186.060 Base-Backbone interact. energy: -0.784 local terms energy: -225.621525 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -49.611 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -634.985309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.985309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.951974 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.629 local terms energy: -201.664579 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -635.441720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.441720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.281067 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -178.791 Base-Backbone interact. energy: 0.001 local terms energy: -210.314154 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -606.181807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.181807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151355 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -177.082 Base-Backbone interact. energy: -1.196 local terms energy: -192.563374 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.904 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -518.879910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.879910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.893631 (E_RNA) where: Base-Base interactions energy: -339.583 where: short stacking energy: -138.556 Base-Backbone interact. energy: 0.754 local terms energy: -195.064204 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 15.014 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -505.713168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.713168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237805 (E_RNA) where: Base-Base interactions energy: -338.217 where: short stacking energy: -132.733 Base-Backbone interact. energy: -1.931 local terms energy: -170.089407 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -677.432115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.432115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.801753 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -192.695 Base-Backbone interact. energy: -0.916 local terms energy: -238.829029 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -674.522189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.522189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.286408 (E_RNA) where: Base-Base interactions energy: -467.137 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.508 local terms energy: -215.641461 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -533.495912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642434 (E_RNA) where: Base-Base interactions energy: -339.694 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.283 local terms energy: -210.665402 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 17.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -709.277420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.277420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.886686 (E_RNA) where: Base-Base interactions energy: -475.840 where: short stacking energy: -207.910 Base-Backbone interact. energy: 1.158 local terms energy: -237.204247 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -58.339 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -609.465012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.887657 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -183.436 Base-Backbone interact. energy: -0.943 local terms energy: -210.787518 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -55.053 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -688.623286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.623286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.788194 (E_RNA) where: Base-Base interactions energy: -471.200 where: short stacking energy: -203.851 Base-Backbone interact. energy: 0.139 local terms energy: -220.727467 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -665.627486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.627486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.149837 (E_RNA) where: Base-Base interactions energy: -456.181 where: short stacking energy: -183.783 Base-Backbone interact. energy: -0.130 local terms energy: -209.838370 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -644.135200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.135200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.940060 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.533 local terms energy: -212.031673 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -57.840 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -586.039142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219425 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.780 local terms energy: -177.912898 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -510.371153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.371153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890047 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.546 local terms energy: -164.654205 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -703.285798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.285798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.393935 (E_RNA) where: Base-Base interactions energy: -494.658 where: short stacking energy: -208.038 Base-Backbone interact. energy: -0.012 local terms energy: -214.723508 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -48.746 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -663.593232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.908239 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -186.771 Base-Backbone interact. energy: 0.146 local terms energy: -223.615613 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -46.448 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -733.535123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.535123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.170444 (E_RNA) where: Base-Base interactions energy: -499.946 where: short stacking energy: -215.034 Base-Backbone interact. energy: -0.145 local terms energy: -236.079491 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 2.635 (S_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: -552.651517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.651517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.403445 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -158.455 Base-Backbone interact. energy: -1.720 local terms energy: -194.039195 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 13.752 (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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -734.296003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.296003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.475223 (E_RNA) where: Base-Base interactions energy: -511.477 where: short stacking energy: -217.500 Base-Backbone interact. energy: 0.343 local terms energy: -227.341258 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -629.141947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.141947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.891493 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -170.879 Base-Backbone interact. energy: -1.117 local terms energy: -197.729821 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -665.444602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.444602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.429417 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -184.389 Base-Backbone interact. energy: -2.483 local terms energy: -216.430936 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -54.159 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -644.480291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.480291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.094495 (E_RNA) where: Base-Base interactions energy: -450.689 where: short stacking energy: -174.485 Base-Backbone interact. energy: -1.579 local terms energy: -195.827302 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -557.979429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166018 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.783 local terms energy: -178.358019 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -39.973 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -512.823570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.823570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643575 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -137.909 Base-Backbone interact. energy: -1.748 local terms energy: -135.275725 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -27.306 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -716.641804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.641804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.079768 (E_RNA) where: Base-Base interactions energy: -503.886 where: short stacking energy: -228.507 Base-Backbone interact. energy: 2.281 local terms energy: -219.474708 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -763.857044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.857044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.802356 (E_RNA) where: Base-Base interactions energy: -512.689 where: short stacking energy: -210.189 Base-Backbone interact. energy: -0.339 local terms energy: -252.774567 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -632.595464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.595464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.582590 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.696 local terms energy: -202.511145 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -740.741627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.741627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.524185 (E_RNA) where: Base-Base interactions energy: -511.401 where: short stacking energy: -221.248 Base-Backbone interact. energy: -0.189 local terms energy: -230.934053 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -555.322574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.092925 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -163.794 Base-Backbone interact. energy: -1.073 local terms energy: -191.100614 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 16.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -684.238822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.238822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.830057 (E_RNA) where: Base-Base interactions energy: -486.814 where: short stacking energy: -194.904 Base-Backbone interact. energy: 0.737 local terms energy: -198.753231 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -607.101029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.101029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045341 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.600 local terms energy: -213.799120 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -557.703844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366604 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -155.605 Base-Backbone interact. energy: -1.734 local terms energy: -172.173609 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -633.211917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.211917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.468492 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -162.386 Base-Backbone interact. energy: -1.137 local terms energy: -208.975777 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -549.710596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311929 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -153.210 Base-Backbone interact. energy: -1.373 local terms energy: -157.674458 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -720.209235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.209235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.185002 (E_RNA) where: Base-Base interactions energy: -502.898 where: short stacking energy: -203.564 Base-Backbone interact. energy: -1.050 local terms energy: -221.236620 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -717.851569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.851569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.157014 (E_RNA) where: Base-Base interactions energy: -500.368 where: short stacking energy: -204.890 Base-Backbone interact. energy: -0.046 local terms energy: -219.742943 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -765.794352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.794352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.482641 (E_RNA) where: Base-Base interactions energy: -517.410 where: short stacking energy: -240.454 Base-Backbone interact. energy: -0.758 local terms energy: -248.315030 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -596.857848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.857848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430270 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.938 local terms energy: -208.003984 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -712.585336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.585336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.355840 (E_RNA) where: Base-Base interactions energy: -494.718 where: short stacking energy: -193.977 Base-Backbone interact. energy: -1.546 local terms energy: -217.092013 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -48.078 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -547.226531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.226531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525073 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -156.023 Base-Backbone interact. energy: 0.246 local terms energy: -184.932803 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -34.948 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: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -643.482437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.482437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.377861 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -191.994 Base-Backbone interact. energy: 0.123 local terms energy: -214.588253 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -564.815226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515259 (E_RNA) where: Base-Base interactions energy: -380.096 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.891 local terms energy: -194.528692 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -632.605424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.605424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.299617 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.516 local terms energy: -189.363966 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -36.099 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -567.945444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856632 (E_RNA) where: Base-Base interactions energy: -400.996 where: short stacking energy: -161.890 Base-Backbone interact. energy: 1.378 local terms energy: -177.239121 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 8.911 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -734.978733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.978733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.114153 (E_RNA) where: Base-Base interactions energy: -514.383 where: short stacking energy: -206.660 Base-Backbone interact. energy: 0.123 local terms energy: -225.853999 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -794.613893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.613893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.549862 (E_RNA) where: Base-Base interactions energy: -555.237 where: short stacking energy: -236.009 Base-Backbone interact. energy: -0.325 local terms energy: -239.988052 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -714.086732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.086732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.336922 (E_RNA) where: Base-Base interactions energy: -481.656 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.064 local terms energy: -234.616190 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -726.574318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.574318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.009889 (E_RNA) where: Base-Base interactions energy: -501.159 where: short stacking energy: -214.418 Base-Backbone interact. energy: 0.021 local terms energy: -225.872092 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -609.987695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.987695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.983292 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -182.300 Base-Backbone interact. energy: -1.472 local terms energy: -199.354085 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -639.728223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.728223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.537521 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -176.209 Base-Backbone interact. energy: -0.760 local terms energy: -203.755115 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.307 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -569.191387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064514 (E_RNA) where: Base-Base interactions energy: -370.583 where: short stacking energy: -177.308 Base-Backbone interact. energy: 0.648 local terms energy: -207.129144 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -632.197305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.197305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.421361 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.495 local terms energy: -199.148938 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.159 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -536.871559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.525191 (E_RNA) where: Base-Base interactions energy: -381.347 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.433 local terms energy: -158.745377 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -564.983435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023779 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.340 local terms energy: -177.385115 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -816.440110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.440110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.717540 (E_RNA) where: Base-Base interactions energy: -557.531 where: short stacking energy: -219.995 Base-Backbone interact. energy: -1.726 local terms energy: -258.460694 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -725.129543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.129543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.151051 (E_RNA) where: Base-Base interactions energy: -495.637 where: short stacking energy: -211.476 Base-Backbone interact. energy: -1.714 local terms energy: -232.800057 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -733.846529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.846529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.097154 (E_RNA) where: Base-Base interactions energy: -505.998 where: short stacking energy: -214.488 Base-Backbone interact. energy: -2.131 local terms energy: -225.967973 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -683.707945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.707945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.671069 (E_RNA) where: Base-Base interactions energy: -463.483 where: short stacking energy: -211.119 Base-Backbone interact. energy: 0.893 local terms energy: -225.081845 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -55.181 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: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -695.793052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.793052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.098084 (E_RNA) where: Base-Base interactions energy: -473.496 where: short stacking energy: -206.796 Base-Backbone interact. energy: 0.367 local terms energy: -227.968844 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -563.857762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.857762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679514 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.614 local terms energy: -180.532147 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -664.167164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.167164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.308951 (E_RNA) where: Base-Base interactions energy: -470.013 where: short stacking energy: -196.408 Base-Backbone interact. energy: -0.122 local terms energy: -196.173822 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -554.835467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.966595 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -158.928 Base-Backbone interact. energy: -1.883 local terms energy: -176.915981 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -558.643320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935314 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -162.645 Base-Backbone interact. energy: 1.870 local terms energy: -177.920725 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -40.871 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -617.600650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.600650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.807482 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.325 local terms energy: -188.400422 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -45.206 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: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -820.165312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.165312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.629889 (E_RNA) where: Base-Base interactions energy: -549.344 where: short stacking energy: -235.614 Base-Backbone interact. energy: 0.959 local terms energy: -274.244336 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -759.077742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.077742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.539340 (E_RNA) where: Base-Base interactions energy: -507.332 where: short stacking energy: -229.338 Base-Backbone interact. energy: -1.698 local terms energy: -250.509626 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -696.660695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.660695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.505686 (E_RNA) where: Base-Base interactions energy: -493.042 where: short stacking energy: -200.830 Base-Backbone interact. energy: -0.408 local terms energy: -211.055657 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 7.845 (S_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: 11 Temperature: 1.050000 Total energy: -705.706908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.706908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.580897 (E_RNA) where: Base-Base interactions energy: -468.362 where: short stacking energy: -202.811 Base-Backbone interact. energy: -1.424 local terms energy: -237.795027 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -673.752991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.752991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.597112 (E_RNA) where: Base-Base interactions energy: -468.528 where: short stacking energy: -188.879 Base-Backbone interact. energy: -1.064 local terms energy: -206.004821 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -686.319446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.319446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.609826 (E_RNA) where: Base-Base interactions energy: -483.275 where: short stacking energy: -195.414 Base-Backbone interact. energy: -0.917 local terms energy: -206.418326 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 4.290 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -595.764767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.764767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365000 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -170.216 Base-Backbone interact. energy: -1.381 local terms energy: -190.289420 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -542.330574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.330574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.206375 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -170.085 Base-Backbone interact. energy: 3.339 local terms energy: -183.023348 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -558.495760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.495760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035143 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -165.567 Base-Backbone interact. energy: 0.041 local terms energy: -176.681334 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -41.968 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -624.797835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.797835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.923812 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -178.659 Base-Backbone interact. energy: 0.128 local terms energy: -205.711610 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.955 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: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -827.854004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.854004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.715158 (E_RNA) where: Base-Base interactions energy: -560.083 where: short stacking energy: -241.152 Base-Backbone interact. energy: -0.708 local terms energy: -267.924240 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -70.134 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -765.963448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.963448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.647894 (E_RNA) where: Base-Base interactions energy: -521.830 where: short stacking energy: -211.525 Base-Backbone interact. energy: -0.601 local terms energy: -245.216341 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -713.065847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.065847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.514415 (E_RNA) where: Base-Base interactions energy: -492.481 where: short stacking energy: -209.606 Base-Backbone interact. energy: 0.407 local terms energy: -223.440430 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -679.202600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.202600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.262709 (E_RNA) where: Base-Base interactions energy: -475.601 where: short stacking energy: -184.499 Base-Backbone interact. energy: -1.568 local terms energy: -209.094443 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -42.368 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -681.082315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.082315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.324087 (E_RNA) where: Base-Base interactions energy: -478.182 where: short stacking energy: -204.673 Base-Backbone interact. energy: 3.073 local terms energy: -207.215020 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -52.392 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -679.437681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.437681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.978314 (E_RNA) where: Base-Base interactions energy: -468.476 where: short stacking energy: -186.030 Base-Backbone interact. energy: -1.008 local terms energy: -210.494277 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -605.461383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.340992 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -157.724 Base-Backbone interact. energy: -1.161 local terms energy: -214.015004 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -608.055232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.055232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675268 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -170.500 Base-Backbone interact. energy: -1.755 local terms energy: -204.466422 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 3.620 (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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -638.738668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.738668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.437496 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -177.204 Base-Backbone interact. energy: -0.480 local terms energy: -201.737429 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -535.712156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806780 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -137.932 Base-Backbone interact. energy: 0.835 local terms energy: -170.949288 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -31.460 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -829.631470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.631470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.331094 (E_RNA) where: Base-Base interactions energy: -570.403 where: short stacking energy: -244.578 Base-Backbone interact. energy: -1.149 local terms energy: -258.779611 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -66.015 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -771.551753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.551753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.045877 (E_RNA) where: Base-Base interactions energy: -517.995 where: short stacking energy: -216.453 Base-Backbone interact. energy: -0.017 local terms energy: -256.034159 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -708.411185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.411185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.910580 (E_RNA) where: Base-Base interactions energy: -492.551 where: short stacking energy: -203.677 Base-Backbone interact. energy: -0.319 local terms energy: -217.040373 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -673.889483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.889483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.836819 (E_RNA) where: Base-Base interactions energy: -479.300 where: short stacking energy: -188.168 Base-Backbone interact. energy: -1.509 local terms energy: -200.027896 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -668.250278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.250278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.611217 (E_RNA) where: Base-Base interactions energy: -465.984 where: short stacking energy: -187.512 Base-Backbone interact. energy: -0.295 local terms energy: -206.332923 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -50.603 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -703.391474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.391474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.388226 (E_RNA) where: Base-Base interactions energy: -481.793 where: short stacking energy: -207.951 Base-Backbone interact. energy: -1.234 local terms energy: -221.360877 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -57.347 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -619.433575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.433575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.241698 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.683 local terms energy: -185.627497 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -578.999245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989931 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -153.474 Base-Backbone interact. energy: -1.186 local terms energy: -185.851330 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 2.991 (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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -642.477537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.477537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.675706 (E_RNA) where: Base-Base interactions energy: -448.080 where: short stacking energy: -196.946 Base-Backbone interact. energy: -0.677 local terms energy: -199.918669 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.207 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: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -519.115272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.115272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.813277 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -144.856 Base-Backbone interact. energy: 3.449 local terms energy: -173.736579 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -29.497 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: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -834.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.675667 (E_RNA) where: Base-Base interactions energy: -580.720 where: short stacking energy: -250.552 Base-Backbone interact. energy: -1.492 local terms energy: -253.464394 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -775.874393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.806056 (E_RNA) where: Base-Base interactions energy: -519.566 where: short stacking energy: -229.539 Base-Backbone interact. energy: -0.365 local terms energy: -257.874497 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -67.866 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -713.263426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.704043 (E_RNA) where: Base-Base interactions energy: -487.018 where: short stacking energy: -189.507 Base-Backbone interact. energy: -2.549 local terms energy: -226.137154 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -50.056 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -705.239123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.239123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.134024 (E_RNA) where: Base-Base interactions energy: -488.340 where: short stacking energy: -201.241 Base-Backbone interact. energy: 0.150 local terms energy: -218.943732 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -724.538307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.538307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.280079 (E_RNA) where: Base-Base interactions energy: -496.826 where: short stacking energy: -196.142 Base-Backbone interact. energy: -0.955 local terms energy: -228.499402 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -654.197941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.197941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.409164 (E_RNA) where: Base-Base interactions energy: -463.325 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.415 local terms energy: -194.668325 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 4.211 (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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -605.496777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.379528 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -168.689 Base-Backbone interact. energy: -1.083 local terms energy: -193.685104 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 11.883 (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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -596.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105880 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -183.153 Base-Backbone interact. energy: -0.300 local terms energy: -177.367459 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -633.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.679953 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -172.806 Base-Backbone interact. energy: -2.682 local terms energy: -204.098428 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -554.368365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140852 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.251 local terms energy: -176.878578 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -831.758103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.758103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.119130 (E_RNA) where: Base-Base interactions energy: -571.961 where: short stacking energy: -241.705 Base-Backbone interact. energy: -1.898 local terms energy: -260.260289 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -65.828 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -782.750997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.750997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.173682 (E_RNA) where: Base-Base interactions energy: -535.128 where: short stacking energy: -235.862 Base-Backbone interact. energy: -0.004 local terms energy: -249.041978 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -747.829754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.829754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.171097 (E_RNA) where: Base-Base interactions energy: -518.085 where: short stacking energy: -202.633 Base-Backbone interact. energy: 1.366 local terms energy: -234.451492 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 3.341 (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: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -696.211706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.211706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.327093 (E_RNA) where: Base-Base interactions energy: -484.230 where: short stacking energy: -179.892 Base-Backbone interact. energy: 1.251 local terms energy: -214.348078 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -41.834 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -711.948579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.948579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.381398 (E_RNA) where: Base-Base interactions energy: -495.548 where: short stacking energy: -195.521 Base-Backbone interact. energy: -0.761 local terms energy: -217.071659 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 1.433 (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: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -655.370817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.370817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.435012 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -188.980 Base-Backbone interact. energy: 0.150 local terms energy: -217.229987 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -626.004209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.882485 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -154.197 Base-Backbone interact. energy: 0.156 local terms energy: -201.994033 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -43.103 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -663.738694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.738694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.067199 (E_RNA) where: Base-Base interactions energy: -455.905 where: short stacking energy: -196.825 Base-Backbone interact. energy: -1.664 local terms energy: -213.498307 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -58.570 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -603.356887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830517 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -172.914 Base-Backbone interact. energy: -1.512 local terms energy: -192.412053 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -556.759189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625069 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -144.358 Base-Backbone interact. energy: -1.487 local terms energy: -182.943930 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 9.866 (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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -803.001992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.001992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.116694 (E_RNA) where: Base-Base interactions energy: -555.283 where: short stacking energy: -230.640 Base-Backbone interact. energy: 0.410 local terms energy: -250.243058 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -785.042886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.042886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.366276 (E_RNA) where: Base-Base interactions energy: -545.535 where: short stacking energy: -236.956 Base-Backbone interact. energy: -1.572 local terms energy: -241.258779 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -69.779 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -749.226006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.226006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.657754 (E_RNA) where: Base-Base interactions energy: -516.200 where: short stacking energy: -192.019 Base-Backbone interact. energy: -2.275 local terms energy: -234.182660 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -703.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.365974 (E_RNA) where: Base-Base interactions energy: -481.602 where: short stacking energy: -202.678 Base-Backbone interact. energy: -0.242 local terms energy: -222.522784 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -716.769258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.769258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.060465 (E_RNA) where: Base-Base interactions energy: -491.909 where: short stacking energy: -214.072 Base-Backbone interact. energy: 1.850 local terms energy: -229.001078 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -667.666435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.666435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.779518 (E_RNA) where: Base-Base interactions energy: -450.953 where: short stacking energy: -186.822 Base-Backbone interact. energy: -0.718 local terms energy: -218.108658 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -678.699455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.699455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.273112 (E_RNA) where: Base-Base interactions energy: -476.975 where: short stacking energy: -187.657 Base-Backbone interact. energy: -0.774 local terms energy: -202.524540 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -56.379 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -618.699589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.699589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.496548 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -166.968 Base-Backbone interact. energy: 0.252 local terms energy: -196.057050 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -591.919262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061386 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -164.499 Base-Backbone interact. energy: -1.449 local terms energy: -174.833038 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -37.926 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: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -567.603601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810443 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -155.627 Base-Backbone interact. energy: 0.661 local terms energy: -176.457196 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -839.747091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.747091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.142772 (E_RNA) where: Base-Base interactions energy: -579.813 where: short stacking energy: -267.035 Base-Backbone interact. energy: -0.797 local terms energy: -260.533667 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -763.351960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.351960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.594724 (E_RNA) where: Base-Base interactions energy: -517.118 where: short stacking energy: -206.319 Base-Backbone interact. energy: -2.095 local terms energy: -245.381464 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -60.213 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -771.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.160264 (E_RNA) where: Base-Base interactions energy: -538.807 where: short stacking energy: -227.481 Base-Backbone interact. energy: 0.036 local terms energy: -237.389303 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -768.058699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.058699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.586132 (E_RNA) where: Base-Base interactions energy: -526.520 where: short stacking energy: -223.098 Base-Backbone interact. energy: -0.525 local terms energy: -243.541052 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -703.276601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.276601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.274274 (E_RNA) where: Base-Base interactions energy: -501.680 where: short stacking energy: -201.037 Base-Backbone interact. energy: -1.668 local terms energy: -202.926888 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -60.162 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -719.464164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.464164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.208427 (E_RNA) where: Base-Base interactions energy: -508.127 where: short stacking energy: -191.036 Base-Backbone interact. energy: -0.385 local terms energy: -211.696683 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -53.023 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: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -657.478038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.478038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.217245 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.535 local terms energy: -214.023949 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -616.634607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.634607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364201 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -176.562 Base-Backbone interact. energy: 0.965 local terms energy: -195.390546 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -581.035082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588645 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.386 local terms energy: -179.863814 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -563.118799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566942 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.376 local terms energy: -189.091001 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -822.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.136228 (E_RNA) where: Base-Base interactions energy: -554.597 where: short stacking energy: -252.970 Base-Backbone interact. energy: 0.223 local terms energy: -269.762705 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -73.470 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -759.274940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.274940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.573601 (E_RNA) where: Base-Base interactions energy: -516.112 where: short stacking energy: -216.533 Base-Backbone interact. energy: -0.725 local terms energy: -243.735785 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -60.720 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -780.621051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.621051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.496296 (E_RNA) where: Base-Base interactions energy: -532.287 where: short stacking energy: -233.219 Base-Backbone interact. energy: -0.002 local terms energy: -250.206728 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -67.039 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -772.421772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.421772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.528913 (E_RNA) where: Base-Base interactions energy: -524.674 where: short stacking energy: -217.893 Base-Backbone interact. energy: -0.181 local terms energy: -249.673642 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -67.493 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -726.711371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.711371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.522479 (E_RNA) where: Base-Base interactions energy: -498.967 where: short stacking energy: -193.915 Base-Backbone interact. energy: -0.071 local terms energy: -228.484221 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -721.342198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.342198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.350224 (E_RNA) where: Base-Base interactions energy: -498.588 where: short stacking energy: -209.878 Base-Backbone interact. energy: 0.675 local terms energy: -224.436821 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -664.025463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.025463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.261806 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -188.852 Base-Backbone interact. energy: -1.194 local terms energy: -218.912872 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -605.073468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.632100 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -173.988 Base-Backbone interact. energy: -1.176 local terms energy: -188.817873 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -568.206344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850055 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.437 local terms energy: -178.935348 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -540.773750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.773750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979425 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.077 local terms energy: -174.955426 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -836.490721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.490721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.283343 (E_RNA) where: Base-Base interactions energy: -580.926 where: short stacking energy: -248.252 Base-Backbone interact. energy: -1.161 local terms energy: -256.197001 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: 1.793 (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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -786.423049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.423049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.346349 (E_RNA) where: Base-Base interactions energy: -544.180 where: short stacking energy: -231.033 Base-Backbone interact. energy: 0.267 local terms energy: -244.433278 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -755.505077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.505077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.882336 (E_RNA) where: Base-Base interactions energy: -526.411 where: short stacking energy: -205.554 Base-Backbone interact. energy: -1.807 local terms energy: -229.665175 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -58.713 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -774.103560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.103560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.842966 (E_RNA) where: Base-Base interactions energy: -533.816 where: short stacking energy: -227.913 Base-Backbone interact. energy: 0.199 local terms energy: -243.226608 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -68.676 Dist. restrs. and SS energy: 2.739 (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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -724.860968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.860968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.423861 (E_RNA) where: Base-Base interactions energy: -502.297 where: short stacking energy: -206.427 Base-Backbone interact. energy: -1.352 local terms energy: -223.774415 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -728.588821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.588821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.848311 (E_RNA) where: Base-Base interactions energy: -498.538 where: short stacking energy: -211.464 Base-Backbone interact. energy: -0.649 local terms energy: -230.660872 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -654.688573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.688573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.973216 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.637 local terms energy: -207.585817 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -599.358620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381886 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -172.389 Base-Backbone interact. energy: 3.030 local terms energy: -194.491181 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -586.525932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144993 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -162.694 Base-Backbone interact. energy: 0.831 local terms energy: -170.226902 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -566.217133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890900 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -142.442 Base-Backbone interact. energy: -1.284 local terms energy: -182.130126 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -819.373761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.373761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.312655 (E_RNA) where: Base-Base interactions energy: -578.248 where: short stacking energy: -247.385 Base-Backbone interact. energy: -1.204 local terms energy: -241.860627 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -791.645203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.645203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.861332 (E_RNA) where: Base-Base interactions energy: -547.957 where: short stacking energy: -243.207 Base-Backbone interact. energy: -0.531 local terms energy: -244.373474 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -762.197889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.197889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.103684 (E_RNA) where: Base-Base interactions energy: -527.807 where: short stacking energy: -196.142 Base-Backbone interact. energy: 0.294 local terms energy: -236.590650 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -762.694352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.694352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.322067 (E_RNA) where: Base-Base interactions energy: -524.675 where: short stacking energy: -231.266 Base-Backbone interact. energy: -1.814 local terms energy: -237.832534 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -60.015 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -738.588456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.588456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.968706 (E_RNA) where: Base-Base interactions energy: -500.752 where: short stacking energy: -220.318 Base-Backbone interact. energy: 1.756 local terms energy: -241.972677 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -67.129 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -690.721385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.721385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.308273 (E_RNA) where: Base-Base interactions energy: -479.041 where: short stacking energy: -198.300 Base-Backbone interact. energy: -0.577 local terms energy: -212.689361 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -659.422809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.422809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.085175 (E_RNA) where: Base-Base interactions energy: -450.874 where: short stacking energy: -187.143 Base-Backbone interact. energy: -1.127 local terms energy: -208.084587 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -645.741193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.741193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.477363 (E_RNA) where: Base-Base interactions energy: -455.158 where: short stacking energy: -206.000 Base-Backbone interact. energy: 1.345 local terms energy: -195.664670 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -52.389 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -594.566940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892552 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -147.280 Base-Backbone interact. energy: -1.707 local terms energy: -182.852293 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -580.122434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550595 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.778 local terms energy: -184.022541 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -823.153968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.153968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.470296 (E_RNA) where: Base-Base interactions energy: -564.415 where: short stacking energy: -248.976 Base-Backbone interact. energy: -0.637 local terms energy: -260.418425 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -801.850467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.850467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.442945 (E_RNA) where: Base-Base interactions energy: -566.506 where: short stacking energy: -231.672 Base-Backbone interact. energy: -0.841 local terms energy: -236.096240 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -743.842347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.842347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.180750 (E_RNA) where: Base-Base interactions energy: -525.324 where: short stacking energy: -200.768 Base-Backbone interact. energy: 3.917 local terms energy: -223.774742 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -748.107833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.107833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.168303 (E_RNA) where: Base-Base interactions energy: -509.200 where: short stacking energy: -208.608 Base-Backbone interact. energy: -0.554 local terms energy: -240.414456 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -744.431259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.431259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.835192 (E_RNA) where: Base-Base interactions energy: -520.033 where: short stacking energy: -240.723 Base-Backbone interact. energy: -1.918 local terms energy: -224.884084 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -691.577533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.577533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.276265 (E_RNA) where: Base-Base interactions energy: -459.851 where: short stacking energy: -202.128 Base-Backbone interact. energy: 0.117 local terms energy: -232.542263 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -668.304680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.304680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.763244 (E_RNA) where: Base-Base interactions energy: -466.436 where: short stacking energy: -181.950 Base-Backbone interact. energy: -0.615 local terms energy: -202.712277 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -656.713602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.713602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.261307 (E_RNA) where: Base-Base interactions energy: -455.781 where: short stacking energy: -194.421 Base-Backbone interact. energy: -0.386 local terms energy: -205.094677 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -48.933 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -618.720989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.720989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.348876 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.285 local terms energy: -197.629096 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -572.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379234 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.530 local terms energy: -193.011811 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -32.708 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: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -803.705994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.705994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.348323 (E_RNA) where: Base-Base interactions energy: -556.033 where: short stacking energy: -234.823 Base-Backbone interact. energy: -1.410 local terms energy: -246.905372 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -791.634026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.634026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.559778 (E_RNA) where: Base-Base interactions energy: -531.269 where: short stacking energy: -227.830 Base-Backbone interact. energy: -1.291 local terms energy: -261.000102 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: 1.926 (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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -784.893434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.893434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.512491 (E_RNA) where: Base-Base interactions energy: -538.920 where: short stacking energy: -217.709 Base-Backbone interact. energy: -0.747 local terms energy: -247.845626 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -66.126 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -743.465449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.465449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.136871 (E_RNA) where: Base-Base interactions energy: -520.024 where: short stacking energy: -210.637 Base-Backbone interact. energy: -0.588 local terms energy: -224.524637 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -54.847 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -702.077599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.077599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.947416 (E_RNA) where: Base-Base interactions energy: -485.732 where: short stacking energy: -199.744 Base-Backbone interact. energy: -1.563 local terms energy: -215.652508 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -724.526822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.526822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.882137 (E_RNA) where: Base-Base interactions energy: -497.494 where: short stacking energy: -203.535 Base-Backbone interact. energy: 1.877 local terms energy: -230.264868 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -691.468866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.468866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.757552 (E_RNA) where: Base-Base interactions energy: -492.548 where: short stacking energy: -214.767 Base-Backbone interact. energy: 1.893 local terms energy: -205.103050 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -669.534527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.534527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.559869 (E_RNA) where: Base-Base interactions energy: -472.386 where: short stacking energy: -188.909 Base-Backbone interact. energy: -0.131 local terms energy: -198.043020 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -43.437 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -584.716634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.030447 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.537 local terms energy: -172.616063 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -38.581 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: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -574.453337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266735 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -153.531 Base-Backbone interact. energy: -1.177 local terms energy: -182.149974 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -824.627417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.627417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.262346 (E_RNA) where: Base-Base interactions energy: -567.362 where: short stacking energy: -238.866 Base-Backbone interact. energy: 1.124 local terms energy: -260.024315 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -804.476066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.476066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.107504 (E_RNA) where: Base-Base interactions energy: -561.039 where: short stacking energy: -250.682 Base-Backbone interact. energy: 0.178 local terms energy: -245.247164 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -765.514483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.514483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.887057 (E_RNA) where: Base-Base interactions energy: -533.107 where: short stacking energy: -223.949 Base-Backbone interact. energy: -0.627 local terms energy: -235.153568 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -735.706476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.274549 (E_RNA) where: Base-Base interactions energy: -498.536 where: short stacking energy: -214.289 Base-Backbone interact. energy: 0.078 local terms energy: -237.815888 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -673.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.316132 (E_RNA) where: Base-Base interactions energy: -452.281 where: short stacking energy: -192.182 Base-Backbone interact. energy: -1.887 local terms energy: -221.147700 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -51.639 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: 23 Temperature: 1.150000 Total energy: -704.779825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.779825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.024343 (E_RNA) where: Base-Base interactions energy: -477.751 where: short stacking energy: -202.770 Base-Backbone interact. energy: -0.196 local terms energy: -229.077458 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -665.709959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.709959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.460121 (E_RNA) where: Base-Base interactions energy: -466.425 where: short stacking energy: -178.951 Base-Backbone interact. energy: -1.808 local terms energy: -201.227500 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -694.834104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.834104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.226987 (E_RNA) where: Base-Base interactions energy: -479.292 where: short stacking energy: -196.314 Base-Backbone interact. energy: 0.742 local terms energy: -217.677427 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: 1.393 (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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -613.515615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.515615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.756599 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.208 local terms energy: -193.054252 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -580.130256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.130256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951310 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.086 local terms energy: -199.903700 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -810.631015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.631015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.519153 (E_RNA) where: Base-Base interactions energy: -560.207 where: short stacking energy: -242.096 Base-Backbone interact. energy: -0.002 local terms energy: -253.309964 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 2.888 (S_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: 24 Temperature: 0.950000 Total energy: -799.231115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.231115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.277704 (E_RNA) where: Base-Base interactions energy: -553.186 where: short stacking energy: -239.497 Base-Backbone interact. energy: -0.012 local terms energy: -248.079409 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 2.047 (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: 24 Temperature: 1.000000 Total energy: -782.097943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.097943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.773698 (E_RNA) where: Base-Base interactions energy: -528.621 where: short stacking energy: -233.221 Base-Backbone interact. energy: -0.993 local terms energy: -255.159245 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -766.268205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.268205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.617442 (E_RNA) where: Base-Base interactions energy: -523.391 where: short stacking energy: -230.140 Base-Backbone interact. energy: -0.158 local terms energy: -245.069007 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -719.114024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.114024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.502521 (E_RNA) where: Base-Base interactions energy: -498.419 where: short stacking energy: -209.127 Base-Backbone interact. energy: -0.690 local terms energy: -222.393312 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -674.760773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.760773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.845712 (E_RNA) where: Base-Base interactions energy: -469.068 where: short stacking energy: -194.447 Base-Backbone interact. energy: 1.797 local terms energy: -212.574406 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -55.200 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -658.431574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.431574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.382471 (E_RNA) where: Base-Base interactions energy: -453.999 where: short stacking energy: -197.953 Base-Backbone interact. energy: -0.999 local terms energy: -205.384525 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -636.153819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.153819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.015102 (E_RNA) where: Base-Base interactions energy: -456.063 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.338 local terms energy: -181.614198 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -39.578 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -609.984390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429224 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -162.176 Base-Backbone interact. energy: 0.001 local terms energy: -195.698611 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -576.925616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078003 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.002 local terms energy: -184.778896 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -842.275943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.275943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.607613 (E_RNA) where: Base-Base interactions energy: -578.430 where: short stacking energy: -259.428 Base-Backbone interact. energy: -0.292 local terms energy: -264.885178 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -74.485 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -804.176947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.176947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.809962 (E_RNA) where: Base-Base interactions energy: -555.000 where: short stacking energy: -250.869 Base-Backbone interact. energy: -1.015 local terms energy: -249.794926 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -762.615276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.615276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.629670 (E_RNA) where: Base-Base interactions energy: -529.058 where: short stacking energy: -213.156 Base-Backbone interact. energy: -0.010 local terms energy: -235.561671 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -750.580235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.580235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.748441 (E_RNA) where: Base-Base interactions energy: -510.377 where: short stacking energy: -222.716 Base-Backbone interact. energy: -1.312 local terms energy: -240.058996 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -712.175164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.175164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.410360 (E_RNA) where: Base-Base interactions energy: -510.660 where: short stacking energy: -226.322 Base-Backbone interact. energy: -0.770 local terms energy: -200.980666 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -698.704349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.704349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.138936 (E_RNA) where: Base-Base interactions energy: -484.791 where: short stacking energy: -187.964 Base-Backbone interact. energy: -1.812 local terms energy: -213.535887 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -648.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.731717 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -181.479 Base-Backbone interact. energy: 2.231 local terms energy: -208.629322 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -630.036684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.036684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.237200 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -175.896 Base-Backbone interact. energy: -1.902 local terms energy: -187.394521 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -598.282115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429627 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.491 local terms energy: -189.282800 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -608.796517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.120886 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -163.563 Base-Backbone interact. energy: 2.373 local terms energy: -181.881942 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -834.603377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.603377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.479993 (E_RNA) where: Base-Base interactions energy: -581.048 where: short stacking energy: -252.423 Base-Backbone interact. energy: -0.783 local terms energy: -254.649286 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -811.363389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.363389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.365188 (E_RNA) where: Base-Base interactions energy: -554.651 where: short stacking energy: -240.783 Base-Backbone interact. energy: -0.852 local terms energy: -257.862021 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -71.594 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -798.846235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.846235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.221618 (E_RNA) where: Base-Base interactions energy: -546.444 where: short stacking energy: -235.334 Base-Backbone interact. energy: -1.175 local terms energy: -252.602754 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -751.560568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.560568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.744796 (E_RNA) where: Base-Base interactions energy: -510.587 where: short stacking energy: -210.518 Base-Backbone interact. energy: -0.680 local terms energy: -240.478354 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -721.669248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.669248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.730661 (E_RNA) where: Base-Base interactions energy: -496.013 where: short stacking energy: -204.716 Base-Backbone interact. energy: 0.534 local terms energy: -227.252111 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -56.210 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -726.840310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.840310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.902156 (E_RNA) where: Base-Base interactions energy: -506.288 where: short stacking energy: -207.263 Base-Backbone interact. energy: 0.868 local terms energy: -223.482526 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -665.675216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.675216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.561083 (E_RNA) where: Base-Base interactions energy: -473.507 where: short stacking energy: -193.946 Base-Backbone interact. energy: -0.485 local terms energy: -193.569527 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -39.083 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -636.036391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.036391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.373976 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -182.180 Base-Backbone interact. energy: 4.496 local terms energy: -204.882315 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -657.198479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.198479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.445184 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.448 local terms energy: -213.395506 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -590.918110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497211 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.269 local terms energy: -163.974947 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -29.521 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -827.519942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.519942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.060387 (E_RNA) where: Base-Base interactions energy: -573.403 where: short stacking energy: -239.359 Base-Backbone interact. energy: -0.653 local terms energy: -255.003970 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -67.507 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -811.443150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.913794 (E_RNA) where: Base-Base interactions energy: -559.308 where: short stacking energy: -233.619 Base-Backbone interact. energy: -0.420 local terms energy: -253.185425 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -760.134597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.134597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.674247 (E_RNA) where: Base-Base interactions energy: -522.914 where: short stacking energy: -224.282 Base-Backbone interact. energy: -0.457 local terms energy: -237.303454 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -64.176 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -753.499153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.499153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.383410 (E_RNA) where: Base-Base interactions energy: -510.616 where: short stacking energy: -210.500 Base-Backbone interact. energy: -1.295 local terms energy: -243.473172 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -702.032399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.032399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.226725 (E_RNA) where: Base-Base interactions energy: -491.489 where: short stacking energy: -211.062 Base-Backbone interact. energy: -0.488 local terms energy: -211.250525 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -706.613755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.613755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.693902 (E_RNA) where: Base-Base interactions energy: -502.037 where: short stacking energy: -193.128 Base-Backbone interact. energy: 0.259 local terms energy: -206.916027 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -678.253763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.253763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.443544 (E_RNA) where: Base-Base interactions energy: -447.322 where: short stacking energy: -191.888 Base-Backbone interact. energy: -1.695 local terms energy: -231.426339 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -639.939055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.939055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.794775 (E_RNA) where: Base-Base interactions energy: -452.856 where: short stacking energy: -174.888 Base-Backbone interact. energy: -1.340 local terms energy: -186.598900 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -37.385 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -588.397245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342065 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.360 local terms energy: -184.298938 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -592.795571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181471 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.889 local terms energy: -176.819360 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -823.898343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.898343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.211314 (E_RNA) where: Base-Base interactions energy: -570.323 where: short stacking energy: -235.858 Base-Backbone interact. energy: -0.797 local terms energy: -254.091193 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -805.546727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.546727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.043785 (E_RNA) where: Base-Base interactions energy: -549.932 where: short stacking energy: -231.937 Base-Backbone interact. energy: -0.982 local terms energy: -256.129492 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -66.085 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -777.569339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.569339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.429414 (E_RNA) where: Base-Base interactions energy: -533.634 where: short stacking energy: -238.136 Base-Backbone interact. energy: -0.421 local terms energy: -245.374220 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 1.860 (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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -751.729284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.729284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.651342 (E_RNA) where: Base-Base interactions energy: -525.976 where: short stacking energy: -224.060 Base-Backbone interact. energy: -1.237 local terms energy: -226.438213 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -698.858370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.858370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.852567 (E_RNA) where: Base-Base interactions energy: -485.870 where: short stacking energy: -189.998 Base-Backbone interact. energy: 4.487 local terms energy: -220.469056 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 2.994 (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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -728.463225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.463225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.465606 (E_RNA) where: Base-Base interactions energy: -509.414 where: short stacking energy: -202.013 Base-Backbone interact. energy: -0.892 local terms energy: -221.159751 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -689.942974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.942974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.536930 (E_RNA) where: Base-Base interactions energy: -471.016 where: short stacking energy: -190.773 Base-Backbone interact. energy: 3.720 local terms energy: -223.240803 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -48.599 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -666.056218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.056218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.657561 (E_RNA) where: Base-Base interactions energy: -453.366 where: short stacking energy: -190.514 Base-Backbone interact. energy: -1.155 local terms energy: -216.136482 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -59.920 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: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -603.136221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862071 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.656 local terms energy: -195.600937 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 2.726 (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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -566.570819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.570819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.454871 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -140.825 Base-Backbone interact. energy: -1.060 local terms energy: -186.500353 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -34.550 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -821.181750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.181750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.024240 (E_RNA) where: Base-Base interactions energy: -568.706 where: short stacking energy: -240.554 Base-Backbone interact. energy: 0.248 local terms energy: -254.565820 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -803.692978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.692978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.412894 (E_RNA) where: Base-Base interactions energy: -551.577 where: short stacking energy: -257.328 Base-Backbone interact. energy: -0.788 local terms energy: -255.048384 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -794.031167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.031167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.903551 (E_RNA) where: Base-Base interactions energy: -545.474 where: short stacking energy: -229.346 Base-Backbone interact. energy: -0.475 local terms energy: -250.954301 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 2.872 (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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -756.322313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.322313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.873828 (E_RNA) where: Base-Base interactions energy: -510.733 where: short stacking energy: -224.453 Base-Backbone interact. energy: -0.530 local terms energy: -246.611166 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -60.754 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -704.844004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.844004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.432319 (E_RNA) where: Base-Base interactions energy: -482.144 where: short stacking energy: -196.722 Base-Backbone interact. energy: -1.026 local terms energy: -224.262538 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -700.725365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.725365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.199453 (E_RNA) where: Base-Base interactions energy: -491.033 where: short stacking energy: -207.417 Base-Backbone interact. energy: 0.960 local terms energy: -211.126816 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -684.962480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.962480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.701613 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -189.156 Base-Backbone interact. energy: -0.950 local terms energy: -217.170405 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 2.739 (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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -667.190207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.190207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.989472 (E_RNA) where: Base-Base interactions energy: -458.138 where: short stacking energy: -191.039 Base-Backbone interact. energy: 0.099 local terms energy: -211.950769 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -59.770 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -638.175531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.175531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.959170 (E_RNA) where: Base-Base interactions energy: -443.161 where: short stacking energy: -190.766 Base-Backbone interact. energy: -1.468 local terms energy: -197.330434 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.108 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: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -605.618235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620892 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -178.523 Base-Backbone interact. energy: 2.939 local terms energy: -191.026227 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -845.480456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.480456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.939186 (E_RNA) where: Base-Base interactions energy: -590.607 where: short stacking energy: -238.403 Base-Backbone interact. energy: -0.652 local terms energy: -255.680718 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -783.938320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.938320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.843907 (E_RNA) where: Base-Base interactions energy: -529.737 where: short stacking energy: -250.256 Base-Backbone interact. energy: 2.190 local terms energy: -258.296518 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -784.079260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.079260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.833545 (E_RNA) where: Base-Base interactions energy: -542.178 where: short stacking energy: -243.382 Base-Backbone interact. energy: 0.296 local terms energy: -244.952059 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -732.665150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.665150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.602266 (E_RNA) where: Base-Base interactions energy: -494.288 where: short stacking energy: -206.229 Base-Backbone interact. energy: 1.737 local terms energy: -241.051962 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -697.186653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.186653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.713274 (E_RNA) where: Base-Base interactions energy: -484.510 where: short stacking energy: -190.134 Base-Backbone interact. energy: 1.683 local terms energy: -214.886346 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -691.470076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.470076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.673569 (E_RNA) where: Base-Base interactions energy: -485.690 where: short stacking energy: -190.507 Base-Backbone interact. energy: -1.131 local terms energy: -207.852777 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -677.258298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.258298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.739172 (E_RNA) where: Base-Base interactions energy: -467.606 where: short stacking energy: -187.509 Base-Backbone interact. energy: 0.232 local terms energy: -212.365333 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -638.446394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.446394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.387705 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.085 local terms energy: -210.549796 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -591.665560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915802 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -157.352 Base-Backbone interact. energy: -1.591 local terms energy: -200.769081 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -38.484 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -536.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984106 (E_RNA) where: Base-Base interactions energy: -361.443 where: short stacking energy: -153.643 Base-Backbone interact. energy: -1.110 local terms energy: -184.431098 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 10.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -821.685509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.685509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.481847 (E_RNA) where: Base-Base interactions energy: -578.106 where: short stacking energy: -240.249 Base-Backbone interact. energy: -1.685 local terms energy: -242.691342 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -783.990334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.990334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.485439 (E_RNA) where: Base-Base interactions energy: -525.904 where: short stacking energy: -230.589 Base-Backbone interact. energy: -0.755 local terms energy: -257.826900 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -769.321581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.321581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.820278 (E_RNA) where: Base-Base interactions energy: -521.210 where: short stacking energy: -228.660 Base-Backbone interact. energy: 0.669 local terms energy: -251.278947 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -70.676 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -741.884779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.884779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.633984 (E_RNA) where: Base-Base interactions energy: -506.721 where: short stacking energy: -210.866 Base-Backbone interact. energy: 0.846 local terms energy: -236.758350 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -57.379 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: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -711.292819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.292819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.335531 (E_RNA) where: Base-Base interactions energy: -508.038 where: short stacking energy: -224.501 Base-Backbone interact. energy: -0.217 local terms energy: -204.079656 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -699.302651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.302651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.058364 (E_RNA) where: Base-Base interactions energy: -497.343 where: short stacking energy: -191.722 Base-Backbone interact. energy: 0.343 local terms energy: -205.058504 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -695.484720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.484720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.165545 (E_RNA) where: Base-Base interactions energy: -479.310 where: short stacking energy: -212.736 Base-Backbone interact. energy: 4.658 local terms energy: -221.514178 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -629.612947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.612947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.981940 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -177.461 Base-Backbone interact. energy: -1.082 local terms energy: -211.670829 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -605.581884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.581884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.989390 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -168.355 Base-Backbone interact. energy: 2.290 local terms energy: -196.901043 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -544.057883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847167 (E_RNA) where: Base-Base interactions energy: -363.358 where: short stacking energy: -133.594 Base-Backbone interact. energy: -2.021 local terms energy: -185.467853 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -30.558 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -806.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.195099 (E_RNA) where: Base-Base interactions energy: -547.051 where: short stacking energy: -226.825 Base-Backbone interact. energy: 2.925 local terms energy: -265.069699 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -61.783 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -809.173457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.173457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.003350 (E_RNA) where: Base-Base interactions energy: -569.047 where: short stacking energy: -241.422 Base-Backbone interact. energy: -0.088 local terms energy: -240.868310 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -779.640159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.640159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.764730 (E_RNA) where: Base-Base interactions energy: -538.662 where: short stacking energy: -233.239 Base-Backbone interact. energy: -0.201 local terms energy: -241.901156 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -66.280 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -744.381293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.381293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.594177 (E_RNA) where: Base-Base interactions energy: -504.972 where: short stacking energy: -213.208 Base-Backbone interact. energy: -0.291 local terms energy: -239.330758 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -733.388614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.388614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.237380 (E_RNA) where: Base-Base interactions energy: -515.157 where: short stacking energy: -221.022 Base-Backbone interact. energy: -0.260 local terms energy: -220.820548 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -665.969054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.969054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.840601 (E_RNA) where: Base-Base interactions energy: -460.075 where: short stacking energy: -198.630 Base-Backbone interact. energy: -0.966 local terms energy: -207.800128 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 2.872 (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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -664.506359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.506359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.818859 (E_RNA) where: Base-Base interactions energy: -454.628 where: short stacking energy: -191.869 Base-Backbone interact. energy: -0.845 local terms energy: -210.346278 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -57.948 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -679.455605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.455605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.932119 (E_RNA) where: Base-Base interactions energy: -461.635 where: short stacking energy: -189.043 Base-Backbone interact. energy: -0.360 local terms energy: -217.937094 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -57.307 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -583.025322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729945 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.595 local terms energy: -182.018643 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -585.418574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003844 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.057 local terms energy: -176.099110 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -796.855269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.855269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.583419 (E_RNA) where: Base-Base interactions energy: -540.385 where: short stacking energy: -235.189 Base-Backbone interact. energy: -1.101 local terms energy: -258.098070 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -65.382 Dist. restrs. and SS energy: 2.728 (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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -789.104000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.104000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.231635 (E_RNA) where: Base-Base interactions energy: -532.134 where: short stacking energy: -210.491 Base-Backbone interact. energy: -0.589 local terms energy: -257.508853 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -775.657411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.657411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.968137 (E_RNA) where: Base-Base interactions energy: -548.555 where: short stacking energy: -232.096 Base-Backbone interact. energy: -0.538 local terms energy: -226.875488 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -766.928275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.928275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.315113 (E_RNA) where: Base-Base interactions energy: -520.357 where: short stacking energy: -220.156 Base-Backbone interact. energy: -0.193 local terms energy: -247.764603 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -59.748 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -726.403250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.682410 (E_RNA) where: Base-Base interactions energy: -496.185 where: short stacking energy: -219.021 Base-Backbone interact. energy: -0.171 local terms energy: -230.326381 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -675.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.469664 (E_RNA) where: Base-Base interactions energy: -459.385 where: short stacking energy: -182.163 Base-Backbone interact. energy: -0.477 local terms energy: -217.607925 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 1.970 (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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -648.965127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.965127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.575193 (E_RNA) where: Base-Base interactions energy: -446.417 where: short stacking energy: -184.402 Base-Backbone interact. energy: 0.370 local terms energy: -205.528040 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -673.109540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.109540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.477134 (E_RNA) where: Base-Base interactions energy: -466.396 where: short stacking energy: -178.693 Base-Backbone interact. energy: -1.249 local terms energy: -205.832618 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -595.030583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420278 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -155.253 Base-Backbone interact. energy: 0.813 local terms energy: -181.839243 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -567.970958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.970958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983504 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -148.798 Base-Backbone interact. energy: -1.005 local terms energy: -180.153312 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -36.225 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -821.554381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.554381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.434764 (E_RNA) where: Base-Base interactions energy: -570.920 where: short stacking energy: -245.771 Base-Backbone interact. energy: -0.732 local terms energy: -253.782672 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -72.917 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -775.170968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.481626 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -243.338 Base-Backbone interact. energy: -0.119 local terms energy: -235.368465 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -780.210064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.210064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.731100 (E_RNA) where: Base-Base interactions energy: -539.874 where: short stacking energy: -223.138 Base-Backbone interact. energy: -0.908 local terms energy: -239.949560 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -754.898979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.898979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.294194 (E_RNA) where: Base-Base interactions energy: -518.886 where: short stacking energy: -219.331 Base-Backbone interact. energy: -0.417 local terms energy: -236.991089 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 1.395 (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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -730.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.646814 (E_RNA) where: Base-Base interactions energy: -491.161 where: short stacking energy: -223.651 Base-Backbone interact. energy: -2.571 local terms energy: -236.914896 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -675.503284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.503284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.406281 (E_RNA) where: Base-Base interactions energy: -463.781 where: short stacking energy: -208.371 Base-Backbone interact. energy: -0.329 local terms energy: -213.296982 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -695.218091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.218091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.674944 (E_RNA) where: Base-Base interactions energy: -474.562 where: short stacking energy: -203.005 Base-Backbone interact. energy: 0.618 local terms energy: -222.730941 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -633.504144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.504144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.756324 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.995 local terms energy: -191.407408 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -617.136945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.450740 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -174.755 Base-Backbone interact. energy: -1.971 local terms energy: -192.225568 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -629.743864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.743864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.080705 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -179.753 Base-Backbone interact. energy: -0.629 local terms energy: -192.897092 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -814.317221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.317221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.075524 (E_RNA) where: Base-Base interactions energy: -572.628 where: short stacking energy: -242.513 Base-Backbone interact. energy: -0.240 local terms energy: -244.206659 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -781.041475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.041475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.567554 (E_RNA) where: Base-Base interactions energy: -537.924 where: short stacking energy: -219.408 Base-Backbone interact. energy: -0.999 local terms energy: -242.644696 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -55.886 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -792.548180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.548180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.543062 (E_RNA) where: Base-Base interactions energy: -535.902 where: short stacking energy: -241.468 Base-Backbone interact. energy: -1.024 local terms energy: -257.617367 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -740.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.987328 (E_RNA) where: Base-Base interactions energy: -512.384 where: short stacking energy: -226.591 Base-Backbone interact. energy: -0.244 local terms energy: -230.359482 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -725.478947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.478947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.733099 (E_RNA) where: Base-Base interactions energy: -506.210 where: short stacking energy: -207.615 Base-Backbone interact. energy: -1.109 local terms energy: -218.413619 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -726.597173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.252885 (E_RNA) where: Base-Base interactions energy: -500.103 where: short stacking energy: -199.499 Base-Backbone interact. energy: 4.714 local terms energy: -231.863404 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -657.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.059631 (E_RNA) where: Base-Base interactions energy: -470.008 where: short stacking energy: -175.730 Base-Backbone interact. energy: -0.784 local terms energy: -193.267873 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -605.317803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059411 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -175.151 Base-Backbone interact. energy: -0.312 local terms energy: -201.687592 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -614.575774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.575774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.654215 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -178.143 Base-Backbone interact. energy: 1.754 local terms energy: -204.661297 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -50.803 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -596.133006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142373 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.224 local terms energy: -197.534397 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 1.009 (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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -805.371007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.371007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.268339 (E_RNA) where: Base-Base interactions energy: -566.794 where: short stacking energy: -232.252 Base-Backbone interact. energy: -3.541 local terms energy: -237.933244 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -59.647 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -790.511410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.511410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.819319 (E_RNA) where: Base-Base interactions energy: -525.705 where: short stacking energy: -230.564 Base-Backbone interact. energy: 0.101 local terms energy: -265.216130 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -767.275348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.275348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.730641 (E_RNA) where: Base-Base interactions energy: -537.510 where: short stacking energy: -237.536 Base-Backbone interact. energy: -0.651 local terms energy: -230.570453 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -64.811 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -759.878772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.878772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.289877 (E_RNA) where: Base-Base interactions energy: -509.919 where: short stacking energy: -223.873 Base-Backbone interact. energy: -0.086 local terms energy: -251.284422 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -733.679109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.679109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.240926 (E_RNA) where: Base-Base interactions energy: -506.802 where: short stacking energy: -218.179 Base-Backbone interact. energy: -0.173 local terms energy: -227.265822 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -56.561 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -702.235196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.235196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.604691 (E_RNA) where: Base-Base interactions energy: -478.674 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.667 local terms energy: -223.264365 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -633.939009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.939009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.590788 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -193.496 Base-Backbone interact. energy: 0.466 local terms energy: -209.308287 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -663.383212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.383212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.584790 (E_RNA) where: Base-Base interactions energy: -458.425 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.932 local terms energy: -206.228002 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -651.926803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.926803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.191898 (E_RNA) where: Base-Base interactions energy: -456.573 where: short stacking energy: -178.812 Base-Backbone interact. energy: 1.333 local terms energy: -196.952029 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -592.060732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768718 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -161.009 Base-Backbone interact. energy: 1.329 local terms energy: -170.192206 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -843.041141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.041141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.409902 (E_RNA) where: Base-Base interactions energy: -580.448 where: short stacking energy: -252.500 Base-Backbone interact. energy: -0.898 local terms energy: -263.064241 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -800.576142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.576142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.638404 (E_RNA) where: Base-Base interactions energy: -558.795 where: short stacking energy: -224.780 Base-Backbone interact. energy: -0.860 local terms energy: -241.983070 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 1.062 (S_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: 37 Temperature: 1.000000 Total energy: -756.348851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.348851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.602297 (E_RNA) where: Base-Base interactions energy: -510.844 where: short stacking energy: -220.135 Base-Backbone interact. energy: -1.071 local terms energy: -244.687361 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -765.454576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.454576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.682921 (E_RNA) where: Base-Base interactions energy: -514.398 where: short stacking energy: -233.080 Base-Backbone interact. energy: -0.157 local terms energy: -253.127065 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -69.627 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -757.744721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.744721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.695858 (E_RNA) where: Base-Base interactions energy: -526.772 where: short stacking energy: -232.946 Base-Backbone interact. energy: 0.820 local terms energy: -232.743718 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -66.059 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -686.692706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.692706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.232226 (E_RNA) where: Base-Base interactions energy: -465.507 where: short stacking energy: -197.622 Base-Backbone interact. energy: -0.740 local terms energy: -221.985085 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -52.646 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -654.857791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.857791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.663319 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -172.465 Base-Backbone interact. energy: -2.601 local terms energy: -212.984812 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -49.946 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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -653.335808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.335808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.748426 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -170.765 Base-Backbone interact. energy: -1.956 local terms energy: -221.151624 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -632.450971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.450971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.404176 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.780 local terms energy: -196.479287 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -650.120634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.120634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.334387 (E_RNA) where: Base-Base interactions energy: -468.644 where: short stacking energy: -192.707 Base-Backbone interact. energy: -0.861 local terms energy: -183.829289 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 3.214 (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: 38 Temperature: 0.900000 Total energy: -829.390472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.390472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.841064 (E_RNA) where: Base-Base interactions energy: -579.045 where: short stacking energy: -250.940 Base-Backbone interact. energy: -0.861 local terms energy: -250.934609 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -825.396464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.396464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.287614 (E_RNA) where: Base-Base interactions energy: -572.422 where: short stacking energy: -243.750 Base-Backbone interact. energy: 1.406 local terms energy: -256.271578 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -780.806501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.806501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.441186 (E_RNA) where: Base-Base interactions energy: -531.551 where: short stacking energy: -226.421 Base-Backbone interact. energy: -0.756 local terms energy: -249.134893 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -67.563 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -762.236747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.236747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.844210 (E_RNA) where: Base-Base interactions energy: -513.846 where: short stacking energy: -230.598 Base-Backbone interact. energy: 1.493 local terms energy: -251.490760 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -740.524629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.524629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.680072 (E_RNA) where: Base-Base interactions energy: -508.933 where: short stacking energy: -225.549 Base-Backbone interact. energy: 4.570 local terms energy: -238.316392 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -723.605053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.605053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.575634 (E_RNA) where: Base-Base interactions energy: -510.758 where: short stacking energy: -208.364 Base-Backbone interact. energy: -0.640 local terms energy: -213.177327 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -690.469043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.469043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.229254 (E_RNA) where: Base-Base interactions energy: -473.488 where: short stacking energy: -196.676 Base-Backbone interact. energy: -1.021 local terms energy: -217.720331 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -614.594391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.594391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.212229 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -174.957 Base-Backbone interact. energy: -3.011 local terms energy: -194.926866 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -647.836360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.836360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.211263 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -183.496 Base-Backbone interact. energy: 1.141 local terms energy: -204.032053 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -643.961691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.961691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.940849 (E_RNA) where: Base-Base interactions energy: -462.608 where: short stacking energy: -193.810 Base-Backbone interact. energy: -0.640 local terms energy: -181.692175 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -836.653935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.653935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.749919 (E_RNA) where: Base-Base interactions energy: -571.880 where: short stacking energy: -249.945 Base-Backbone interact. energy: -1.474 local terms energy: -265.395761 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -74.779 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -824.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.023542 (E_RNA) where: Base-Base interactions energy: -565.750 where: short stacking energy: -248.784 Base-Backbone interact. energy: 1.799 local terms energy: -262.073254 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 1.258 (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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -773.359302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.359302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.634706 (E_RNA) where: Base-Base interactions energy: -546.426 where: short stacking energy: -218.912 Base-Backbone interact. energy: -0.189 local terms energy: -228.020029 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -741.786899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.786899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.543404 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -226.074 Base-Backbone interact. energy: 0.015 local terms energy: -238.169263 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -63.743 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -748.146406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.146406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.923048 (E_RNA) where: Base-Base interactions energy: -494.392 where: short stacking energy: -222.894 Base-Backbone interact. energy: -0.023 local terms energy: -256.508655 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -734.923626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.923626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.619852 (E_RNA) where: Base-Base interactions energy: -499.506 where: short stacking energy: -205.885 Base-Backbone interact. energy: 1.777 local terms energy: -237.891449 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -54.785 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -677.798461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.798461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.025173 (E_RNA) where: Base-Base interactions energy: -469.494 where: short stacking energy: -185.660 Base-Backbone interact. energy: -0.812 local terms energy: -207.718780 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -656.326414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.326414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.162458 (E_RNA) where: Base-Base interactions energy: -470.255 where: short stacking energy: -185.148 Base-Backbone interact. energy: 2.364 local terms energy: -189.272050 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -575.237423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483614 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.848 local terms energy: -175.641919 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 9.246 (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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -585.988737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172873 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -171.572 Base-Backbone interact. energy: 2.542 local terms energy: -169.834067 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -47.083 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -820.120880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.120880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.142379 (E_RNA) where: Base-Base interactions energy: -553.724 where: short stacking energy: -243.892 Base-Backbone interact. energy: -0.620 local terms energy: -267.798441 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -72.011 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: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -815.288264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.288264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.028839 (E_RNA) where: Base-Base interactions energy: -562.081 where: short stacking energy: -252.919 Base-Backbone interact. energy: 1.390 local terms energy: -256.338281 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -793.880517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.880517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.231303 (E_RNA) where: Base-Base interactions energy: -531.711 where: short stacking energy: -239.364 Base-Backbone interact. energy: -0.219 local terms energy: -263.301789 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -754.205599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.205599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.107258 (E_RNA) where: Base-Base interactions energy: -518.681 where: short stacking energy: -216.514 Base-Backbone interact. energy: -0.253 local terms energy: -236.173340 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -731.583480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.583480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.753740 (E_RNA) where: Base-Base interactions energy: -507.268 where: short stacking energy: -215.990 Base-Backbone interact. energy: 1.168 local terms energy: -227.654264 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -720.991187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.991187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.238367 (E_RNA) where: Base-Base interactions energy: -496.020 where: short stacking energy: -204.855 Base-Backbone interact. energy: -0.385 local terms energy: -225.832911 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -685.395294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.395294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.194452 (E_RNA) where: Base-Base interactions energy: -464.034 where: short stacking energy: -198.090 Base-Backbone interact. energy: -0.465 local terms energy: -222.696036 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -53.201 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -677.956575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.956575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.595788 (E_RNA) where: Base-Base interactions energy: -463.996 where: short stacking energy: -203.037 Base-Backbone interact. energy: 0.070 local terms energy: -215.669825 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 1.639 (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: 40 Temperature: 1.300000 Total energy: -613.633965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.633965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.182362 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.915 local terms energy: -193.317614 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -607.038876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.038876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.573153 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -175.136 Base-Backbone interact. energy: -1.925 local terms energy: -183.600399 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -818.744075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.744075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.180617 (E_RNA) where: Base-Base interactions energy: -568.864 where: short stacking energy: -243.500 Base-Backbone interact. energy: -2.737 local terms energy: -248.579172 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -843.262558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.262558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.695515 (E_RNA) where: Base-Base interactions energy: -585.011 where: short stacking energy: -249.584 Base-Backbone interact. energy: -0.426 local terms energy: -259.259129 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -783.275538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.275538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.205625 (E_RNA) where: Base-Base interactions energy: -533.311 where: short stacking energy: -237.124 Base-Backbone interact. energy: 0.931 local terms energy: -252.826279 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -74.315 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -760.898369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.898369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.044653 (E_RNA) where: Base-Base interactions energy: -527.786 where: short stacking energy: -231.961 Base-Backbone interact. energy: -0.581 local terms energy: -234.676978 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -70.429 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -754.895211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.895211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.779300 (E_RNA) where: Base-Base interactions energy: -521.597 where: short stacking energy: -217.070 Base-Backbone interact. energy: -1.317 local terms energy: -232.865366 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -63.291 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -710.028274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.028274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.100129 (E_RNA) where: Base-Base interactions energy: -498.010 where: short stacking energy: -202.795 Base-Backbone interact. energy: 0.071 local terms energy: -214.161810 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -695.582424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.582424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.534522 (E_RNA) where: Base-Base interactions energy: -488.940 where: short stacking energy: -213.586 Base-Backbone interact. energy: -0.736 local terms energy: -206.858923 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: 0.952 (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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -671.874387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.874387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.797113 (E_RNA) where: Base-Base interactions energy: -468.762 where: short stacking energy: -187.175 Base-Backbone interact. energy: -1.417 local terms energy: -204.617415 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -585.370336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223019 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.761 local terms energy: -188.782239 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -631.648444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.648444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.738286 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -188.176 Base-Backbone interact. energy: -0.368 local terms energy: -193.152392 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -829.699371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.699371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.969395 (E_RNA) where: Base-Base interactions energy: -574.969 where: short stacking energy: -247.302 Base-Backbone interact. energy: -0.791 local terms energy: -255.209375 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -66.889 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -802.281788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.281788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.008648 (E_RNA) where: Base-Base interactions energy: -558.063 where: short stacking energy: -224.067 Base-Backbone interact. energy: -0.527 local terms energy: -245.418531 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -62.778 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -781.950399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.950399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.777587 (E_RNA) where: Base-Base interactions energy: -533.919 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.436 local terms energy: -249.422623 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -762.436069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.436069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.897639 (E_RNA) where: Base-Base interactions energy: -514.173 where: short stacking energy: -213.452 Base-Backbone interact. energy: -0.668 local terms energy: -248.056585 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -741.663202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.663202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.384949 (E_RNA) where: Base-Base interactions energy: -514.667 where: short stacking energy: -213.809 Base-Backbone interact. energy: -0.567 local terms energy: -228.151418 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -66.447 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: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -696.497768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.497768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.405189 (E_RNA) where: Base-Base interactions energy: -478.416 where: short stacking energy: -191.840 Base-Backbone interact. energy: 0.276 local terms energy: -219.264563 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -52.507 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -702.347280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.347280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.477498 (E_RNA) where: Base-Base interactions energy: -480.139 where: short stacking energy: -215.685 Base-Backbone interact. energy: 0.137 local terms energy: -224.475515 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 2.130 (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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -688.073376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.073376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.147441 (E_RNA) where: Base-Base interactions energy: -477.409 where: short stacking energy: -208.428 Base-Backbone interact. energy: -0.466 local terms energy: -213.271693 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -617.282360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.282360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.764260 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -178.849 Base-Backbone interact. energy: -0.325 local terms energy: -191.072025 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -571.340601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883526 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -162.187 Base-Backbone interact. energy: -1.057 local terms energy: -194.623114 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -832.693787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.257853 (E_RNA) where: Base-Base interactions energy: -583.679 where: short stacking energy: -250.513 Base-Backbone interact. energy: -0.880 local terms energy: -249.698105 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -72.049 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -810.062788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.062788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.711312 (E_RNA) where: Base-Base interactions energy: -563.483 where: short stacking energy: -232.663 Base-Backbone interact. energy: -2.231 local terms energy: -245.997203 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -773.656886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.656886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.080298 (E_RNA) where: Base-Base interactions energy: -538.882 where: short stacking energy: -224.983 Base-Backbone interact. energy: -0.844 local terms energy: -235.354444 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -754.002130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.002130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.463601 (E_RNA) where: Base-Base interactions energy: -523.596 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.640 local terms energy: -230.227434 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -731.948685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.948685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.223649 (E_RNA) where: Base-Base interactions energy: -502.965 where: short stacking energy: -197.805 Base-Backbone interact. energy: -0.525 local terms energy: -228.733710 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -698.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.927746 (E_RNA) where: Base-Base interactions energy: -487.329 where: short stacking energy: -196.800 Base-Backbone interact. energy: -0.690 local terms energy: -210.909011 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -49.740 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -706.012596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.012596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.760196 (E_RNA) where: Base-Base interactions energy: -482.370 where: short stacking energy: -199.765 Base-Backbone interact. energy: -0.152 local terms energy: -225.238066 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -646.634430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.634430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.658622 (E_RNA) where: Base-Base interactions energy: -460.986 where: short stacking energy: -176.789 Base-Backbone interact. energy: -1.233 local terms energy: -190.440254 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -669.790477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.790477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.700896 (E_RNA) where: Base-Base interactions energy: -461.831 where: short stacking energy: -181.840 Base-Backbone interact. energy: -0.421 local terms energy: -209.448857 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -561.578019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778423 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -140.114 Base-Backbone interact. energy: -0.813 local terms energy: -185.636815 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -830.202395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.202395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.697500 (E_RNA) where: Base-Base interactions energy: -571.025 where: short stacking energy: -248.079 Base-Backbone interact. energy: -0.658 local terms energy: -259.014350 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -793.831935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.831935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.725978 (E_RNA) where: Base-Base interactions energy: -570.593 where: short stacking energy: -236.754 Base-Backbone interact. energy: -0.661 local terms energy: -224.471668 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -796.352221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.352221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.463063 (E_RNA) where: Base-Base interactions energy: -540.762 where: short stacking energy: -233.625 Base-Backbone interact. energy: -1.439 local terms energy: -255.262083 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -761.160374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.160374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.239716 (E_RNA) where: Base-Base interactions energy: -521.777 where: short stacking energy: -229.099 Base-Backbone interact. energy: 0.885 local terms energy: -241.348372 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -720.099676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.099676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.213054 (E_RNA) where: Base-Base interactions energy: -494.025 where: short stacking energy: -217.219 Base-Backbone interact. energy: -1.053 local terms energy: -226.135089 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -698.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.762891 (E_RNA) where: Base-Base interactions energy: -468.895 where: short stacking energy: -196.948 Base-Backbone interact. energy: -1.295 local terms energy: -229.572068 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -683.575557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.575557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.042670 (E_RNA) where: Base-Base interactions energy: -463.884 where: short stacking energy: -190.958 Base-Backbone interact. energy: -0.707 local terms energy: -220.451319 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -51.673 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -685.620077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.620077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.714204 (E_RNA) where: Base-Base interactions energy: -470.046 where: short stacking energy: -201.430 Base-Backbone interact. energy: -0.518 local terms energy: -218.149613 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -665.836467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.836467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.930281 (E_RNA) where: Base-Base interactions energy: -473.771 where: short stacking energy: -201.295 Base-Backbone interact. energy: -1.036 local terms energy: -192.123125 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.084 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -602.654043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.626474 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -162.449 Base-Backbone interact. energy: 1.462 local terms energy: -179.313834 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -34.843 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -836.801121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.801121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.269968 (E_RNA) where: Base-Base interactions energy: -579.838 where: short stacking energy: -243.990 Base-Backbone interact. energy: -0.898 local terms energy: -256.534137 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -779.992236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.992236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.534230 (E_RNA) where: Base-Base interactions energy: -538.911 where: short stacking energy: -229.218 Base-Backbone interact. energy: -2.185 local terms energy: -240.438107 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -59.629 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -761.733644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.733644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.963503 (E_RNA) where: Base-Base interactions energy: -526.999 where: short stacking energy: -217.624 Base-Backbone interact. energy: 0.379 local terms energy: -235.343916 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -786.558530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.558530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.479939 (E_RNA) where: Base-Base interactions energy: -539.037 where: short stacking energy: -233.184 Base-Backbone interact. energy: -0.325 local terms energy: -248.118309 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -744.364335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.364335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.861789 (E_RNA) where: Base-Base interactions energy: -502.459 where: short stacking energy: -228.671 Base-Backbone interact. energy: -0.600 local terms energy: -243.802042 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -719.399877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.399877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.423550 (E_RNA) where: Base-Base interactions energy: -498.183 where: short stacking energy: -208.487 Base-Backbone interact. energy: -0.934 local terms energy: -221.306934 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -55.743 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -693.441690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.441690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.136895 (E_RNA) where: Base-Base interactions energy: -488.506 where: short stacking energy: -203.399 Base-Backbone interact. energy: 0.587 local terms energy: -207.217598 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -60.414 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -684.006540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.547927 (E_RNA) where: Base-Base interactions energy: -473.694 where: short stacking energy: -210.670 Base-Backbone interact. energy: 0.867 local terms energy: -213.720703 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 2.541 (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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -654.628272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.503704 (E_RNA) where: Base-Base interactions energy: -451.706 where: short stacking energy: -193.533 Base-Backbone interact. energy: 1.084 local terms energy: -205.882219 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -58.191 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -583.525637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975398 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.644 local terms energy: -179.470662 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -34.806 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -845.278265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.278265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.922483 (E_RNA) where: Base-Base interactions energy: -595.112 where: short stacking energy: -257.394 Base-Backbone interact. energy: -0.506 local terms energy: -254.304487 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -804.431613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.431613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.177868 (E_RNA) where: Base-Base interactions energy: -550.653 where: short stacking energy: -217.917 Base-Backbone interact. energy: 0.475 local terms energy: -255.999695 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -55.814 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -780.597252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.597252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.229559 (E_RNA) where: Base-Base interactions energy: -525.657 where: short stacking energy: -225.092 Base-Backbone interact. energy: -1.021 local terms energy: -254.551641 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -66.990 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: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -747.805342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.805342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.516111 (E_RNA) where: Base-Base interactions energy: -522.519 where: short stacking energy: -233.784 Base-Backbone interact. energy: 0.079 local terms energy: -227.075804 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -736.239644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.239644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.839008 (E_RNA) where: Base-Base interactions energy: -499.751 where: short stacking energy: -212.470 Base-Backbone interact. energy: -0.300 local terms energy: -237.788132 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -704.300115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.300115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.024149 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -202.553 Base-Backbone interact. energy: -1.037 local terms energy: -235.967843 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -62.045 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: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -695.558812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.558812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.207406 (E_RNA) where: Base-Base interactions energy: -484.352 where: short stacking energy: -201.571 Base-Backbone interact. energy: -0.933 local terms energy: -211.922809 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -667.844158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.844158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.476809 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -175.773 Base-Backbone interact. energy: -2.121 local terms energy: -199.040469 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -660.210101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.210101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.778437 (E_RNA) where: Base-Base interactions energy: -457.262 where: short stacking energy: -188.190 Base-Backbone interact. energy: -0.458 local terms energy: -205.058322 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -583.215733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226823 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.651 local terms energy: -194.444620 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -44.893 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -836.398670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.398670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.965427 (E_RNA) where: Base-Base interactions energy: -580.375 where: short stacking energy: -239.230 Base-Backbone interact. energy: 0.103 local terms energy: -259.693944 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -809.548545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.548545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.487957 (E_RNA) where: Base-Base interactions energy: -565.985 where: short stacking energy: -238.829 Base-Backbone interact. energy: 0.726 local terms energy: -246.229000 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 1.939 (S_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: 47 Temperature: 1.000000 Total energy: -783.736464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.736464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.042364 (E_RNA) where: Base-Base interactions energy: -549.488 where: short stacking energy: -245.138 Base-Backbone interact. energy: -0.379 local terms energy: -235.175292 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -756.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.888968 (E_RNA) where: Base-Base interactions energy: -518.936 where: short stacking energy: -217.969 Base-Backbone interact. energy: 1.339 local terms energy: -241.292196 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -746.732537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.732537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.513088 (E_RNA) where: Base-Base interactions energy: -504.981 where: short stacking energy: -221.525 Base-Backbone interact. energy: 0.166 local terms energy: -243.698020 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -683.781064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.781064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.329617 (E_RNA) where: Base-Base interactions energy: -476.115 where: short stacking energy: -204.112 Base-Backbone interact. energy: 0.094 local terms energy: -210.308785 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -52.718 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -697.557206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.557206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.608494 (E_RNA) where: Base-Base interactions energy: -482.260 where: short stacking energy: -209.440 Base-Backbone interact. energy: -0.051 local terms energy: -216.297452 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -62.468 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -679.794736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.794736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.749486 (E_RNA) where: Base-Base interactions energy: -459.791 where: short stacking energy: -199.423 Base-Backbone interact. energy: -0.633 local terms energy: -220.325330 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -61.798 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -644.427973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.427973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.074847 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -178.798 Base-Backbone interact. energy: -0.400 local terms energy: -207.709009 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -587.943066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666346 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.069 local terms energy: -177.338943 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -838.398406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.398406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.350181 (E_RNA) where: Base-Base interactions energy: -575.893 where: short stacking energy: -244.640 Base-Backbone interact. energy: -2.174 local terms energy: -262.283399 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -794.720270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.720270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.313943 (E_RNA) where: Base-Base interactions energy: -549.155 where: short stacking energy: -239.490 Base-Backbone interact. energy: -0.218 local terms energy: -245.941511 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -69.322 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -777.502005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.502005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.464232 (E_RNA) where: Base-Base interactions energy: -538.810 where: short stacking energy: -224.730 Base-Backbone interact. energy: -0.438 local terms energy: -240.216988 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -58.055 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -749.747896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.747896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.148935 (E_RNA) where: Base-Base interactions energy: -514.481 where: short stacking energy: -218.740 Base-Backbone interact. energy: 0.545 local terms energy: -236.213428 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -763.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.550140 (E_RNA) where: Base-Base interactions energy: -534.364 where: short stacking energy: -221.032 Base-Backbone interact. energy: 0.476 local terms energy: -230.662552 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -702.690332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.690332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.750884 (E_RNA) where: Base-Base interactions energy: -468.668 where: short stacking energy: -205.011 Base-Backbone interact. energy: -0.420 local terms energy: -235.663244 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -57.120 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -715.499994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.499994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.823498 (E_RNA) where: Base-Base interactions energy: -478.141 where: short stacking energy: -203.288 Base-Backbone interact. energy: 0.407 local terms energy: -240.089597 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -697.020828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.020828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.248017 (E_RNA) where: Base-Base interactions energy: -488.040 where: short stacking energy: -192.254 Base-Backbone interact. energy: -1.260 local terms energy: -207.948079 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -661.321997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.321997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.806123 (E_RNA) where: Base-Base interactions energy: -464.489 where: short stacking energy: -186.831 Base-Backbone interact. energy: 0.235 local terms energy: -197.552335 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -593.730725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753159 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -154.151 Base-Backbone interact. energy: -2.186 local terms energy: -207.612993 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -48.491 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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -835.778535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.778535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.030480 (E_RNA) where: Base-Base interactions energy: -565.214 where: short stacking energy: -243.938 Base-Backbone interact. energy: -1.390 local terms energy: -271.426272 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -792.405937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.405937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.832912 (E_RNA) where: Base-Base interactions energy: -558.143 where: short stacking energy: -233.541 Base-Backbone interact. energy: -1.093 local terms energy: -233.597507 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -786.656863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.656863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.866895 (E_RNA) where: Base-Base interactions energy: -540.872 where: short stacking energy: -223.304 Base-Backbone interact. energy: -1.342 local terms energy: -245.653636 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -60.989 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -769.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.958215 (E_RNA) where: Base-Base interactions energy: -543.016 where: short stacking energy: -228.380 Base-Backbone interact. energy: -1.128 local terms energy: -226.814887 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -733.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.822451 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -216.050 Base-Backbone interact. energy: -0.730 local terms energy: -227.174483 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -59.947 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: 49 Temperature: 1.150000 Total energy: -719.909204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.909204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.446670 (E_RNA) where: Base-Base interactions energy: -507.859 where: short stacking energy: -230.633 Base-Backbone interact. energy: -0.508 local terms energy: -212.079832 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -678.140790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.140790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.903790 (E_RNA) where: Base-Base interactions energy: -454.956 where: short stacking energy: -195.949 Base-Backbone interact. energy: -0.310 local terms energy: -224.637453 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -699.149395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.149395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.879430 (E_RNA) where: Base-Base interactions energy: -491.040 where: short stacking energy: -210.557 Base-Backbone interact. energy: -0.459 local terms energy: -208.380276 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -56.459 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -677.421535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.421535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.751104 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -193.503 Base-Backbone interact. energy: -0.642 local terms energy: -210.499187 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -575.183716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416005 (E_RNA) where: Base-Base interactions energy: -406.756 where: short stacking energy: -167.873 Base-Backbone interact. energy: 1.033 local terms energy: -173.693192 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -832.288348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.288348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.353784 (E_RNA) where: Base-Base interactions energy: -565.683 where: short stacking energy: -235.688 Base-Backbone interact. energy: -1.559 local terms energy: -266.112457 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -75.054 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -797.896406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.896406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.476595 (E_RNA) where: Base-Base interactions energy: -536.025 where: short stacking energy: -227.182 Base-Backbone interact. energy: -1.349 local terms energy: -262.102726 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -784.211364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.211364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.946417 (E_RNA) where: Base-Base interactions energy: -541.964 where: short stacking energy: -223.808 Base-Backbone interact. energy: -0.764 local terms energy: -242.218646 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -756.499594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.499594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.168141 (E_RNA) where: Base-Base interactions energy: -532.133 where: short stacking energy: -226.920 Base-Backbone interact. energy: -0.375 local terms energy: -224.660965 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -753.325092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.325092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.068005 (E_RNA) where: Base-Base interactions energy: -523.634 where: short stacking energy: -223.968 Base-Backbone interact. energy: -0.860 local terms energy: -230.573295 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -56.820 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -718.623001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.623001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.166648 (E_RNA) where: Base-Base interactions energy: -489.053 where: short stacking energy: -208.314 Base-Backbone interact. energy: 0.612 local terms energy: -230.726216 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -715.899940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.899940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.809798 (E_RNA) where: Base-Base interactions energy: -487.862 where: short stacking energy: -216.544 Base-Backbone interact. energy: 0.013 local terms energy: -229.960544 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -675.209722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.209722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.618852 (E_RNA) where: Base-Base interactions energy: -478.358 where: short stacking energy: -199.713 Base-Backbone interact. energy: 5.472 local terms energy: -202.732866 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -667.712581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.203456 (E_RNA) where: Base-Base interactions energy: -465.919 where: short stacking energy: -190.867 Base-Backbone interact. energy: 1.872 local terms energy: -204.156651 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -52.660 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -589.930118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073589 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.892 local terms energy: -160.222715 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -830.480499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.480499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.981312 (E_RNA) where: Base-Base interactions energy: -586.322 where: short stacking energy: -247.228 Base-Backbone interact. energy: -2.135 local terms energy: -243.523923 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -62.908 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -798.490557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.490557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.010567 (E_RNA) where: Base-Base interactions energy: -549.750 where: short stacking energy: -232.731 Base-Backbone interact. energy: -0.457 local terms energy: -248.802831 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -769.144902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.144902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.084332 (E_RNA) where: Base-Base interactions energy: -532.667 where: short stacking energy: -228.768 Base-Backbone interact. energy: 0.351 local terms energy: -237.767643 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -779.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.011491 (E_RNA) where: Base-Base interactions energy: -545.369 where: short stacking energy: -251.265 Base-Backbone interact. energy: -0.160 local terms energy: -235.482900 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -738.562911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.562911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.012254 (E_RNA) where: Base-Base interactions energy: -514.430 where: short stacking energy: -214.817 Base-Backbone interact. energy: 0.086 local terms energy: -224.667808 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -735.604817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.604817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.438127 (E_RNA) where: Base-Base interactions energy: -508.431 where: short stacking energy: -207.028 Base-Backbone interact. energy: -0.724 local terms energy: -227.284029 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -60.738 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -674.863956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.863956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.516522 (E_RNA) where: Base-Base interactions energy: -452.007 where: short stacking energy: -189.963 Base-Backbone interact. energy: -0.122 local terms energy: -226.388425 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -689.328408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.328408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.645907 (E_RNA) where: Base-Base interactions energy: -478.755 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.173 local terms energy: -212.718041 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -669.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.519233 (E_RNA) where: Base-Base interactions energy: -459.676 where: short stacking energy: -184.751 Base-Backbone interact. energy: -0.710 local terms energy: -211.132350 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -592.427771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057960 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -172.946 Base-Backbone interact. energy: 1.303 local terms energy: -180.120270 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -40.901 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -822.518778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.518778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.158330 (E_RNA) where: Base-Base interactions energy: -579.096 where: short stacking energy: -236.870 Base-Backbone interact. energy: -1.102 local terms energy: -243.960012 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -798.672882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.672882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.839577 (E_RNA) where: Base-Base interactions energy: -551.795 where: short stacking energy: -228.835 Base-Backbone interact. energy: -0.736 local terms energy: -246.308346 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -70.186 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -778.138625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.138625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.669653 (E_RNA) where: Base-Base interactions energy: -536.828 where: short stacking energy: -229.613 Base-Backbone interact. energy: -0.462 local terms energy: -243.379810 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -67.790 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -753.165138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.165138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.682101 (E_RNA) where: Base-Base interactions energy: -523.996 where: short stacking energy: -225.463 Base-Backbone interact. energy: 0.998 local terms energy: -232.683962 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 2.517 (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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -768.941409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.941409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.942033 (E_RNA) where: Base-Base interactions energy: -540.696 where: short stacking energy: -233.289 Base-Backbone interact. energy: -0.114 local terms energy: -230.131623 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -721.775761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.775761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.394627 (E_RNA) where: Base-Base interactions energy: -496.961 where: short stacking energy: -193.509 Base-Backbone interact. energy: -0.589 local terms energy: -226.844192 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -54.626 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -694.621604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.621604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.356316 (E_RNA) where: Base-Base interactions energy: -489.300 where: short stacking energy: -212.845 Base-Backbone interact. energy: 0.569 local terms energy: -207.625503 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -61.693 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -665.027338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.027338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.349854 (E_RNA) where: Base-Base interactions energy: -471.312 where: short stacking energy: -195.875 Base-Backbone interact. energy: -0.626 local terms energy: -194.411627 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -61.017 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -627.527814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.527814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.686072 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -166.696 Base-Backbone interact. energy: 0.011 local terms energy: -198.293701 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -632.633282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.633282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.026495 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -187.432 Base-Backbone interact. energy: 0.334 local terms energy: -207.578508 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -809.761796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.761796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.144093 (E_RNA) where: Base-Base interactions energy: -546.996 where: short stacking energy: -220.256 Base-Backbone interact. energy: -1.743 local terms energy: -262.405306 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -787.811978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.811978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.984456 (E_RNA) where: Base-Base interactions energy: -548.125 where: short stacking energy: -226.209 Base-Backbone interact. energy: -1.986 local terms energy: -239.872914 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -796.228614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.228614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.024092 (E_RNA) where: Base-Base interactions energy: -560.205 where: short stacking energy: -233.788 Base-Backbone interact. energy: -0.745 local terms energy: -236.074445 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -753.272444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.272444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.815005 (E_RNA) where: Base-Base interactions energy: -506.489 where: short stacking energy: -224.642 Base-Backbone interact. energy: 0.606 local terms energy: -248.932454 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -63.018 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: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -746.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.937148 (E_RNA) where: Base-Base interactions energy: -530.055 where: short stacking energy: -232.946 Base-Backbone interact. energy: -1.696 local terms energy: -216.185896 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -693.390470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.390470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.394423 (E_RNA) where: Base-Base interactions energy: -481.396 where: short stacking energy: -209.191 Base-Backbone interact. energy: -0.089 local terms energy: -214.909448 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -723.679217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.893951 (E_RNA) where: Base-Base interactions energy: -494.675 where: short stacking energy: -207.385 Base-Backbone interact. energy: -0.236 local terms energy: -228.982453 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -681.791144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.791144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.639720 (E_RNA) where: Base-Base interactions energy: -485.652 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.644 local terms energy: -198.343299 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -640.078531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.078531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.113445 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -183.710 Base-Backbone interact. energy: -0.717 local terms energy: -201.121669 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.035 (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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -628.510368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.510368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.122770 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.933 local terms energy: -195.626910 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -825.553476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.553476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.792725 (E_RNA) where: Base-Base interactions energy: -585.703 where: short stacking energy: -249.043 Base-Backbone interact. energy: -0.647 local terms energy: -241.442261 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -69.133 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -799.479223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.479223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.046501 (E_RNA) where: Base-Base interactions energy: -554.920 where: short stacking energy: -214.242 Base-Backbone interact. energy: -0.926 local terms energy: -244.200590 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -55.993 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -803.193095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.193095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.758807 (E_RNA) where: Base-Base interactions energy: -545.032 where: short stacking energy: -241.349 Base-Backbone interact. energy: 0.213 local terms energy: -259.939493 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -71.020 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -777.527675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.527675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.202187 (E_RNA) where: Base-Base interactions energy: -532.431 where: short stacking energy: -234.342 Base-Backbone interact. energy: 0.815 local terms energy: -247.585504 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -724.261284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.261284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.562115 (E_RNA) where: Base-Base interactions energy: -498.165 where: short stacking energy: -206.954 Base-Backbone interact. energy: 0.106 local terms energy: -227.502308 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -690.031274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.031274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.563517 (E_RNA) where: Base-Base interactions energy: -470.943 where: short stacking energy: -199.724 Base-Backbone interact. energy: -0.831 local terms energy: -218.789834 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -727.785248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.785248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.671819 (E_RNA) where: Base-Base interactions energy: -497.490 where: short stacking energy: -214.480 Base-Backbone interact. energy: -0.106 local terms energy: -233.075886 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -669.066442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.066442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.694196 (E_RNA) where: Base-Base interactions energy: -476.525 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.465 local terms energy: -192.703634 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -659.737797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.737797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.586233 (E_RNA) where: Base-Base interactions energy: -455.155 where: short stacking energy: -175.018 Base-Backbone interact. energy: -1.370 local terms energy: -207.061361 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -622.029788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.029788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.410198 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -164.785 Base-Backbone interact. energy: 0.556 local terms energy: -187.522411 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -832.424703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.424703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.832850 (E_RNA) where: Base-Base interactions energy: -581.447 where: short stacking energy: -253.960 Base-Backbone interact. energy: 0.391 local terms energy: -252.777041 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -70.087 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -807.348820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.348820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.338195 (E_RNA) where: Base-Base interactions energy: -555.669 where: short stacking energy: -235.950 Base-Backbone interact. energy: -1.301 local terms energy: -252.368621 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -801.615383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.615383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.219649 (E_RNA) where: Base-Base interactions energy: -569.062 where: short stacking energy: -213.059 Base-Backbone interact. energy: -1.318 local terms energy: -231.840317 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -773.655892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.655892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.967058 (E_RNA) where: Base-Base interactions energy: -544.370 where: short stacking energy: -238.607 Base-Backbone interact. energy: -1.129 local terms energy: -230.467625 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -67.471 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -743.676903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.676903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.582502 (E_RNA) where: Base-Base interactions energy: -522.090 where: short stacking energy: -223.895 Base-Backbone interact. energy: 1.222 local terms energy: -224.715214 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -728.913556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.913556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.125200 (E_RNA) where: Base-Base interactions energy: -498.078 where: short stacking energy: -208.349 Base-Backbone interact. energy: -0.188 local terms energy: -231.859027 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -702.228054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.228054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.738316 (E_RNA) where: Base-Base interactions energy: -484.274 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.428 local terms energy: -218.036141 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -53.384 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -671.988654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.988654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.416293 (E_RNA) where: Base-Base interactions energy: -463.880 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.770 local terms energy: -207.766765 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -651.934541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.934541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.183588 (E_RNA) where: Base-Base interactions energy: -461.958 where: short stacking energy: -196.478 Base-Backbone interact. energy: 0.491 local terms energy: -192.716576 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -648.472217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.472217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.442517 (E_RNA) where: Base-Base interactions energy: -453.993 where: short stacking energy: -177.402 Base-Backbone interact. energy: 1.053 local terms energy: -196.502482 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -49.883 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: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -828.239235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.239235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.963433 (E_RNA) where: Base-Base interactions energy: -560.011 where: short stacking energy: -249.020 Base-Backbone interact. energy: 0.039 local terms energy: -270.991626 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -68.044 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -792.982097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.433643 (E_RNA) where: Base-Base interactions energy: -536.336 where: short stacking energy: -235.686 Base-Backbone interact. energy: -0.182 local terms energy: -258.914938 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -771.204201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.204201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.110784 (E_RNA) where: Base-Base interactions energy: -527.520 where: short stacking energy: -217.114 Base-Backbone interact. energy: 0.604 local terms energy: -246.195400 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -799.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.606851 (E_RNA) where: Base-Base interactions energy: -555.764 where: short stacking energy: -239.020 Base-Backbone interact. energy: -0.838 local terms energy: -244.004597 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -71.645 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -735.500374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.500374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.953424 (E_RNA) where: Base-Base interactions energy: -509.532 where: short stacking energy: -210.699 Base-Backbone interact. energy: 0.907 local terms energy: -228.327769 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -64.935 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -728.067831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.067831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.543094 (E_RNA) where: Base-Base interactions energy: -506.494 where: short stacking energy: -209.048 Base-Backbone interact. energy: -0.283 local terms energy: -221.765483 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -61.447 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -692.488118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.488118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.270045 (E_RNA) where: Base-Base interactions energy: -476.029 where: short stacking energy: -211.074 Base-Backbone interact. energy: 1.445 local terms energy: -218.685785 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -706.706102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.706102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.222429 (E_RNA) where: Base-Base interactions energy: -491.181 where: short stacking energy: -203.376 Base-Backbone interact. energy: -1.662 local terms energy: -214.379613 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -666.083175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.083175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.496905 (E_RNA) where: Base-Base interactions energy: -463.501 where: short stacking energy: -204.210 Base-Backbone interact. energy: -0.173 local terms energy: -204.822529 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -639.205916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.205916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.718986 (E_RNA) where: Base-Base interactions energy: -454.835 where: short stacking energy: -181.232 Base-Backbone interact. energy: -0.107 local terms energy: -184.776795 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -832.337321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.337321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.812507 (E_RNA) where: Base-Base interactions energy: -582.271 where: short stacking energy: -243.367 Base-Backbone interact. energy: 0.841 local terms energy: -252.382698 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -809.484857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.484857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.719554 (E_RNA) where: Base-Base interactions energy: -547.268 where: short stacking energy: -240.245 Base-Backbone interact. energy: 1.857 local terms energy: -265.309090 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -73.698 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -789.006773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.006773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.418937 (E_RNA) where: Base-Base interactions energy: -544.719 where: short stacking energy: -222.942 Base-Backbone interact. energy: -0.266 local terms energy: -244.434107 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -64.307 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -795.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.515169 (E_RNA) where: Base-Base interactions energy: -553.568 where: short stacking energy: -232.861 Base-Backbone interact. energy: -3.090 local terms energy: -240.857267 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -748.082649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.082649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.279400 (E_RNA) where: Base-Base interactions energy: -505.786 where: short stacking energy: -226.374 Base-Backbone interact. energy: -1.595 local terms energy: -241.898998 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -69.899 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -730.158141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.158141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.703501 (E_RNA) where: Base-Base interactions energy: -499.233 where: short stacking energy: -191.202 Base-Backbone interact. energy: -1.096 local terms energy: -230.375241 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -712.476781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.476781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.952545 (E_RNA) where: Base-Base interactions energy: -504.147 where: short stacking energy: -190.025 Base-Backbone interact. energy: -0.819 local terms energy: -207.986960 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -668.645377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.645377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.250316 (E_RNA) where: Base-Base interactions energy: -456.656 where: short stacking energy: -202.890 Base-Backbone interact. energy: -0.058 local terms energy: -216.536011 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: 4.605 (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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -665.873341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.873341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.573245 (E_RNA) where: Base-Base interactions energy: -481.286 where: short stacking energy: -182.316 Base-Backbone interact. energy: 0.090 local terms energy: -185.377303 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -636.185329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.185329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.201748 (E_RNA) where: Base-Base interactions energy: -450.183 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.244 local terms energy: -186.774058 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -831.193879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.193879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.835059 (E_RNA) where: Base-Base interactions energy: -562.766 where: short stacking energy: -245.501 Base-Backbone interact. energy: -0.459 local terms energy: -269.610033 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -829.424324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.424324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.325923 (E_RNA) where: Base-Base interactions energy: -579.246 where: short stacking energy: -250.134 Base-Backbone interact. energy: -0.635 local terms energy: -251.444471 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -72.305 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -793.369548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.369548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.208074 (E_RNA) where: Base-Base interactions energy: -547.346 where: short stacking energy: -240.436 Base-Backbone interact. energy: 1.136 local terms energy: -248.997891 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -774.760794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.760794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.321054 (E_RNA) where: Base-Base interactions energy: -536.760 where: short stacking energy: -217.753 Base-Backbone interact. energy: -0.143 local terms energy: -239.417785 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -68.336 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -724.040423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.040423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.378814 (E_RNA) where: Base-Base interactions energy: -514.819 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.482 local terms energy: -209.077154 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -720.024414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.024414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.285064 (E_RNA) where: Base-Base interactions energy: -482.444 where: short stacking energy: -210.040 Base-Backbone interact. energy: -0.649 local terms energy: -238.191652 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -714.043139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.043139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.686129 (E_RNA) where: Base-Base interactions energy: -501.395 where: short stacking energy: -209.417 Base-Backbone interact. energy: -0.506 local terms energy: -212.784918 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -65.236 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -660.545974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.545974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.113182 (E_RNA) where: Base-Base interactions energy: -454.317 where: short stacking energy: -185.450 Base-Backbone interact. energy: -0.231 local terms energy: -206.565740 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -651.256512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.256512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.054363 (E_RNA) where: Base-Base interactions energy: -473.693 where: short stacking energy: -179.696 Base-Backbone interact. energy: -0.214 local terms energy: -178.147745 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -608.750324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893599 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -161.285 Base-Backbone interact. energy: -1.219 local terms energy: -180.693029 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -822.053632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.053632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.088787 (E_RNA) where: Base-Base interactions energy: -556.722 where: short stacking energy: -259.668 Base-Backbone interact. energy: -1.000 local terms energy: -265.367460 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -76.398 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -823.132022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.132022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.811681 (E_RNA) where: Base-Base interactions energy: -559.416 where: short stacking energy: -244.662 Base-Backbone interact. energy: -1.557 local terms energy: -264.838924 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -806.407258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.407258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.139647 (E_RNA) where: Base-Base interactions energy: -559.078 where: short stacking energy: -247.003 Base-Backbone interact. energy: -0.312 local terms energy: -248.750207 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -745.450345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.450345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.868767 (E_RNA) where: Base-Base interactions energy: -521.168 where: short stacking energy: -211.852 Base-Backbone interact. energy: -2.211 local terms energy: -222.489764 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -748.733770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.733770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.481149 (E_RNA) where: Base-Base interactions energy: -527.408 where: short stacking energy: -216.994 Base-Backbone interact. energy: -0.292 local terms energy: -222.780874 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -736.968232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.968232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.823321 (E_RNA) where: Base-Base interactions energy: -501.863 where: short stacking energy: -203.551 Base-Backbone interact. energy: -0.286 local terms energy: -235.674185 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -701.703681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.703681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.219161 (E_RNA) where: Base-Base interactions energy: -487.047 where: short stacking energy: -213.571 Base-Backbone interact. energy: 0.061 local terms energy: -215.233278 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -60.657 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -677.033756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.765546 (E_RNA) where: Base-Base interactions energy: -480.877 where: short stacking energy: -200.550 Base-Backbone interact. energy: -1.049 local terms energy: -195.839470 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -664.943844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.943844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.775928 (E_RNA) where: Base-Base interactions energy: -460.138 where: short stacking energy: -186.693 Base-Backbone interact. energy: 0.016 local terms energy: -207.653922 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -634.108166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.108166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.781564 (E_RNA) where: Base-Base interactions energy: -451.545 where: short stacking energy: -178.856 Base-Backbone interact. energy: -0.493 local terms energy: -182.742958 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -41.340 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -854.405747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.405747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.205644 (E_RNA) where: Base-Base interactions energy: -585.178 where: short stacking energy: -258.237 Base-Backbone interact. energy: 5.102 local terms energy: -276.130094 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -795.882871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.882871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.317520 (E_RNA) where: Base-Base interactions energy: -549.198 where: short stacking energy: -229.467 Base-Backbone interact. energy: -0.695 local terms energy: -248.424400 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -66.832 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -807.944598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.944598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.930652 (E_RNA) where: Base-Base interactions energy: -564.105 where: short stacking energy: -240.549 Base-Backbone interact. energy: -0.250 local terms energy: -244.575177 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -766.082098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.082098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.381293 (E_RNA) where: Base-Base interactions energy: -537.562 where: short stacking energy: -214.071 Base-Backbone interact. energy: -1.044 local terms energy: -227.775799 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -761.071622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.071622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.115546 (E_RNA) where: Base-Base interactions energy: -532.249 where: short stacking energy: -215.341 Base-Backbone interact. energy: 0.017 local terms energy: -230.883423 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -59.230 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -734.188136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.188136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.595284 (E_RNA) where: Base-Base interactions energy: -521.372 where: short stacking energy: -216.695 Base-Backbone interact. energy: -1.990 local terms energy: -212.233578 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -27.435 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: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -698.480790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.480790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.154013 (E_RNA) where: Base-Base interactions energy: -486.169 where: short stacking energy: -199.933 Base-Backbone interact. energy: -0.879 local terms energy: -212.106423 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -53.001 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -689.596170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.596170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.373634 (E_RNA) where: Base-Base interactions energy: -484.008 where: short stacking energy: -196.348 Base-Backbone interact. energy: -0.177 local terms energy: -206.189252 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -648.096944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.096944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.160562 (E_RNA) where: Base-Base interactions energy: -448.304 where: short stacking energy: -178.027 Base-Backbone interact. energy: -0.476 local terms energy: -201.380713 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -630.521204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.521204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.658443 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -179.198 Base-Backbone interact. energy: -0.196 local terms energy: -181.948544 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -44.275 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -852.536678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.536678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.569164 (E_RNA) where: Base-Base interactions energy: -597.614 where: short stacking energy: -260.197 Base-Backbone interact. energy: -0.356 local terms energy: -256.598996 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -76.106 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: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -810.368974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.368974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.020574 (E_RNA) where: Base-Base interactions energy: -558.436 where: short stacking energy: -223.662 Base-Backbone interact. energy: -0.041 local terms energy: -252.543572 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -63.921 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -778.536144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.536144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.124363 (E_RNA) where: Base-Base interactions energy: -531.853 where: short stacking energy: -220.198 Base-Backbone interact. energy: -0.308 local terms energy: -247.963897 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -67.231 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -777.821248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.821248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.754114 (E_RNA) where: Base-Base interactions energy: -547.937 where: short stacking energy: -241.314 Base-Backbone interact. energy: -0.378 local terms energy: -231.439605 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -768.803242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.803242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.361453 (E_RNA) where: Base-Base interactions energy: -536.026 where: short stacking energy: -211.400 Base-Backbone interact. energy: -0.890 local terms energy: -232.445708 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -752.605135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.605135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.912852 (E_RNA) where: Base-Base interactions energy: -543.667 where: short stacking energy: -221.230 Base-Backbone interact. energy: -0.800 local terms energy: -209.445824 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -56.300 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -712.980336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.980336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.629994 (E_RNA) where: Base-Base interactions energy: -508.439 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.363 local terms energy: -204.828806 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -688.110677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.110677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.617059 (E_RNA) where: Base-Base interactions energy: -451.731 where: short stacking energy: -187.593 Base-Backbone interact. energy: -1.028 local terms energy: -237.857701 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -671.941607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.941607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.992207 (E_RNA) where: Base-Base interactions energy: -488.586 where: short stacking energy: -192.636 Base-Backbone interact. energy: -0.385 local terms energy: -186.020865 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -619.985193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.985193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.849504 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.828 local terms energy: -198.184826 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -53.225 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -842.668209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.668209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.597710 (E_RNA) where: Base-Base interactions energy: -582.067 where: short stacking energy: -250.073 Base-Backbone interact. energy: -0.424 local terms energy: -262.106391 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -793.405473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.405473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.998241 (E_RNA) where: Base-Base interactions energy: -554.273 where: short stacking energy: -230.776 Base-Backbone interact. energy: 1.934 local terms energy: -242.658724 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -72.554 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -802.049927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.049927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.447208 (E_RNA) where: Base-Base interactions energy: -540.722 where: short stacking energy: -237.525 Base-Backbone interact. energy: -1.201 local terms energy: -261.524365 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -76.065 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -756.718416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.718416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.946125 (E_RNA) where: Base-Base interactions energy: -524.506 where: short stacking energy: -224.185 Base-Backbone interact. energy: -1.303 local terms energy: -233.137050 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -67.420 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -761.849325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.849325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.666390 (E_RNA) where: Base-Base interactions energy: -522.576 where: short stacking energy: -220.439 Base-Backbone interact. energy: -1.322 local terms energy: -239.768540 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -57.722 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -737.541078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.541078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.045524 (E_RNA) where: Base-Base interactions energy: -505.442 where: short stacking energy: -194.684 Base-Backbone interact. energy: -0.464 local terms energy: -232.139790 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -62.361 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -703.452333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.452333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.357401 (E_RNA) where: Base-Base interactions energy: -470.836 where: short stacking energy: -202.692 Base-Backbone interact. energy: -1.648 local terms energy: -231.873477 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -678.915278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.915278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.824881 (E_RNA) where: Base-Base interactions energy: -466.566 where: short stacking energy: -186.225 Base-Backbone interact. energy: -0.694 local terms energy: -212.564512 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -53.555 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -626.508655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.508655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.881870 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -180.871 Base-Backbone interact. energy: -0.748 local terms energy: -198.023451 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -623.219479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.219479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.508059 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -172.515 Base-Backbone interact. energy: -1.705 local terms energy: -189.231279 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -52.076 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -822.658936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.658936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.459240 (E_RNA) where: Base-Base interactions energy: -569.045 where: short stacking energy: -245.914 Base-Backbone interact. energy: -0.262 local terms energy: -255.152388 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -804.542210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.542210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.958143 (E_RNA) where: Base-Base interactions energy: -541.060 where: short stacking energy: -244.560 Base-Backbone interact. energy: 0.301 local terms energy: -266.199279 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -73.694 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: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -800.491026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.491026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.498888 (E_RNA) where: Base-Base interactions energy: -563.314 where: short stacking energy: -247.085 Base-Backbone interact. energy: -0.052 local terms energy: -239.132777 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -747.671645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.671645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.945662 (E_RNA) where: Base-Base interactions energy: -517.645 where: short stacking energy: -223.985 Base-Backbone interact. energy: -1.915 local terms energy: -230.386159 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -62.896 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -748.772703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.772703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.765430 (E_RNA) where: Base-Base interactions energy: -516.422 where: short stacking energy: -214.070 Base-Backbone interact. energy: -0.057 local terms energy: -234.286937 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -65.455 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: 63 Temperature: 1.150000 Total energy: -754.141171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.141171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.450056 (E_RNA) where: Base-Base interactions energy: -517.477 where: short stacking energy: -233.209 Base-Backbone interact. energy: -1.305 local terms energy: -236.667972 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -698.872772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.872772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.538717 (E_RNA) where: Base-Base interactions energy: -492.213 where: short stacking energy: -185.704 Base-Backbone interact. energy: -1.788 local terms energy: -205.537492 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 0.666 (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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -666.511715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.511715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.849644 (E_RNA) where: Base-Base interactions energy: -485.165 where: short stacking energy: -197.392 Base-Backbone interact. energy: 0.903 local terms energy: -185.587844 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -621.701837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.701837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.056900 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -182.145 Base-Backbone interact. energy: -0.654 local terms energy: -197.146331 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -615.214467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.214467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.602388 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -179.491 Base-Backbone interact. energy: 2.333 local terms energy: -183.194123 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -843.445578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.445578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.082642 (E_RNA) where: Base-Base interactions energy: -571.284 where: short stacking energy: -251.236 Base-Backbone interact. energy: -2.375 local terms energy: -271.423734 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -79.381 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -810.889677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.889677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.368832 (E_RNA) where: Base-Base interactions energy: -558.898 where: short stacking energy: -249.535 Base-Backbone interact. energy: 0.099 local terms energy: -253.570458 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -75.566 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -780.460345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.460345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.062090 (E_RNA) where: Base-Base interactions energy: -530.256 where: short stacking energy: -218.691 Base-Backbone interact. energy: -1.677 local terms energy: -250.129358 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 1.602 (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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -758.338278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.338278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.000446 (E_RNA) where: Base-Base interactions energy: -530.294 where: short stacking energy: -213.229 Base-Backbone interact. energy: -0.938 local terms energy: -228.768639 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -717.168750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.168750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.004985 (E_RNA) where: Base-Base interactions energy: -502.880 where: short stacking energy: -215.361 Base-Backbone interact. energy: -0.505 local terms energy: -215.620844 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -56.868 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: 64 Temperature: 1.150000 Total energy: -709.248904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.248904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.170407 (E_RNA) where: Base-Base interactions energy: -481.063 where: short stacking energy: -214.878 Base-Backbone interact. energy: -0.138 local terms energy: -231.970209 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -700.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.517559 (E_RNA) where: Base-Base interactions energy: -478.326 where: short stacking energy: -196.692 Base-Backbone interact. energy: -0.393 local terms energy: -222.798246 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -677.980700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.980700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.810839 (E_RNA) where: Base-Base interactions energy: -474.534 where: short stacking energy: -196.346 Base-Backbone interact. energy: 0.271 local terms energy: -206.547437 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -52.516 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -627.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.174396 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -177.649 Base-Backbone interact. energy: 2.940 local terms energy: -218.612107 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -605.813248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.813248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.245758 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.444 local terms energy: -167.433821 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 5.433 (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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -837.116882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.116882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.281105 (E_RNA) where: Base-Base interactions energy: -568.278 where: short stacking energy: -252.697 Base-Backbone interact. energy: -1.183 local terms energy: -267.819293 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -804.263112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.263112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.810909 (E_RNA) where: Base-Base interactions energy: -546.464 where: short stacking energy: -241.935 Base-Backbone interact. energy: -0.558 local terms energy: -258.789189 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -76.376 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -791.171618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.171618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.360680 (E_RNA) where: Base-Base interactions energy: -541.216 where: short stacking energy: -244.713 Base-Backbone interact. energy: -0.016 local terms energy: -252.128724 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -746.931939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.931939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.361859 (E_RNA) where: Base-Base interactions energy: -513.096 where: short stacking energy: -225.642 Base-Backbone interact. energy: -1.083 local terms energy: -235.183457 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -67.491 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -718.322450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.322450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.177677 (E_RNA) where: Base-Base interactions energy: -492.257 where: short stacking energy: -214.253 Base-Backbone interact. energy: -0.069 local terms energy: -227.851973 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 1.855 (S_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: 65 Temperature: 1.150000 Total energy: -737.564639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.564639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.027845 (E_RNA) where: Base-Base interactions energy: -518.082 where: short stacking energy: -208.140 Base-Backbone interact. energy: -1.447 local terms energy: -218.499222 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -59.164 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -688.399552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.399552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.901789 (E_RNA) where: Base-Base interactions energy: -450.369 where: short stacking energy: -195.861 Base-Backbone interact. energy: -0.436 local terms energy: -238.096233 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -672.246081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.246081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.187347 (E_RNA) where: Base-Base interactions energy: -469.660 where: short stacking energy: -187.113 Base-Backbone interact. energy: 0.352 local terms energy: -203.878939 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -55.525 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -618.293614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.293614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.512089 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -179.159 Base-Backbone interact. energy: -0.498 local terms energy: -182.599125 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 1.218 (S_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: 65 Temperature: 1.350000 Total energy: -582.921074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342389 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.092 local terms energy: -179.264129 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -835.827596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.827596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.958786 (E_RNA) where: Base-Base interactions energy: -562.620 where: short stacking energy: -233.146 Base-Backbone interact. energy: -2.862 local terms energy: -270.476133 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -815.493238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.493238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.308946 (E_RNA) where: Base-Base interactions energy: -556.268 where: short stacking energy: -257.937 Base-Backbone interact. energy: -0.173 local terms energy: -261.867666 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -78.594 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -766.507977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.507977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.183720 (E_RNA) where: Base-Base interactions energy: -514.718 where: short stacking energy: -224.047 Base-Backbone interact. energy: -0.425 local terms energy: -253.039881 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -757.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.019343 (E_RNA) where: Base-Base interactions energy: -522.060 where: short stacking energy: -237.452 Base-Backbone interact. energy: -0.615 local terms energy: -237.343867 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -752.590119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.590119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.924907 (E_RNA) where: Base-Base interactions energy: -524.373 where: short stacking energy: -231.157 Base-Backbone interact. energy: -0.442 local terms energy: -228.109959 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -66.850 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -726.235305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.235305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.663767 (E_RNA) where: Base-Base interactions energy: -498.809 where: short stacking energy: -214.878 Base-Backbone interact. energy: -1.267 local terms energy: -227.586991 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -681.829005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.829005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.939400 (E_RNA) where: Base-Base interactions energy: -466.678 where: short stacking energy: -200.075 Base-Backbone interact. energy: 0.213 local terms energy: -216.474649 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -667.334808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.334808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.896363 (E_RNA) where: Base-Base interactions energy: -466.255 where: short stacking energy: -199.288 Base-Backbone interact. energy: -0.428 local terms energy: -202.213497 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -58.168 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -651.202693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.202693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.717098 (E_RNA) where: Base-Base interactions energy: -452.200 where: short stacking energy: -181.632 Base-Backbone interact. energy: 1.061 local terms energy: -200.577795 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -611.463443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.463443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.595560 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -155.197 Base-Backbone interact. energy: -1.069 local terms energy: -175.810086 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -822.303748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.303748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.376945 (E_RNA) where: Base-Base interactions energy: -568.336 where: short stacking energy: -248.470 Base-Backbone interact. energy: -1.348 local terms energy: -253.692275 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -67.798 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -793.922120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.922120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.318464 (E_RNA) where: Base-Base interactions energy: -544.453 where: short stacking energy: -229.543 Base-Backbone interact. energy: -0.204 local terms energy: -249.660635 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -803.295590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.295590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.569047 (E_RNA) where: Base-Base interactions energy: -545.288 where: short stacking energy: -240.310 Base-Backbone interact. energy: -0.592 local terms energy: -258.689040 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -750.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.944284 (E_RNA) where: Base-Base interactions energy: -532.552 where: short stacking energy: -224.128 Base-Backbone interact. energy: -0.507 local terms energy: -218.885018 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -62.368 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -702.995555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.353619 (E_RNA) where: Base-Base interactions energy: -488.945 where: short stacking energy: -203.436 Base-Backbone interact. energy: 0.963 local terms energy: -216.371583 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -60.122 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -691.588509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.588509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.922059 (E_RNA) where: Base-Base interactions energy: -474.660 where: short stacking energy: -201.875 Base-Backbone interact. energy: 1.659 local terms energy: -218.921102 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -707.866691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.866691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.913865 (E_RNA) where: Base-Base interactions energy: -490.602 where: short stacking energy: -218.997 Base-Backbone interact. energy: -0.382 local terms energy: -217.930222 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -61.124 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -676.648571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.648571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.532059 (E_RNA) where: Base-Base interactions energy: -473.823 where: short stacking energy: -172.164 Base-Backbone interact. energy: -1.708 local terms energy: -202.000264 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -43.807 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -675.610883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.610883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.850764 (E_RNA) where: Base-Base interactions energy: -465.285 where: short stacking energy: -198.502 Base-Backbone interact. energy: 0.598 local terms energy: -213.163402 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -591.003953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.003953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987043 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.496 local terms energy: -185.957814 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -816.892601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.892601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.266357 (E_RNA) where: Base-Base interactions energy: -558.941 where: short stacking energy: -234.501 Base-Backbone interact. energy: -0.124 local terms energy: -258.201979 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -802.173335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.173335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.625285 (E_RNA) where: Base-Base interactions energy: -554.437 where: short stacking energy: -247.662 Base-Backbone interact. energy: -1.192 local terms energy: -247.996889 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -72.541 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -786.038332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.038332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.471925 (E_RNA) where: Base-Base interactions energy: -541.387 where: short stacking energy: -231.527 Base-Backbone interact. energy: 0.203 local terms energy: -246.288200 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -767.387798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.387798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.219662 (E_RNA) where: Base-Base interactions energy: -537.756 where: short stacking energy: -218.961 Base-Backbone interact. energy: 2.106 local terms energy: -232.569961 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -63.672 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -711.882857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.882857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.970398 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -197.088 Base-Backbone interact. energy: -0.637 local terms energy: -238.148977 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -61.576 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -711.055813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.685102 (E_RNA) where: Base-Base interactions energy: -496.219 where: short stacking energy: -200.492 Base-Backbone interact. energy: -0.480 local terms energy: -216.986241 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -679.063316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.063316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.226314 (E_RNA) where: Base-Base interactions energy: -481.284 where: short stacking energy: -201.035 Base-Backbone interact. energy: 0.643 local terms energy: -198.584975 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -696.281186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.281186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.546733 (E_RNA) where: Base-Base interactions energy: -481.896 where: short stacking energy: -214.315 Base-Backbone interact. energy: -0.614 local terms energy: -216.036741 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -618.703719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.703719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.757782 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.833 local terms energy: -200.855723 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -642.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.341871 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -178.710 Base-Backbone interact. energy: -0.795 local terms energy: -194.758643 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -50.402 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -820.996961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.996961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.804020 (E_RNA) where: Base-Base interactions energy: -555.535 where: short stacking energy: -250.318 Base-Backbone interact. energy: -0.116 local terms energy: -266.152830 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -68.910 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -807.517439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.517439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.620381 (E_RNA) where: Base-Base interactions energy: -570.253 where: short stacking energy: -236.372 Base-Backbone interact. energy: -0.538 local terms energy: -238.828769 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 2.103 (S_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: 69 Temperature: 1.000000 Total energy: -801.146975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.146975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.508329 (E_RNA) where: Base-Base interactions energy: -569.619 where: short stacking energy: -240.575 Base-Backbone interact. energy: 0.402 local terms energy: -232.291586 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -750.921196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.921196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.320056 (E_RNA) where: Base-Base interactions energy: -527.120 where: short stacking energy: -213.106 Base-Backbone interact. energy: -0.366 local terms energy: -223.834887 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -694.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.157036 (E_RNA) where: Base-Base interactions energy: -475.671 where: short stacking energy: -201.836 Base-Backbone interact. energy: -0.296 local terms energy: -221.190860 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -51.829 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -721.930388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.930388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.535070 (E_RNA) where: Base-Base interactions energy: -493.474 where: short stacking energy: -213.580 Base-Backbone interact. energy: -0.883 local terms energy: -229.178720 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -62.865 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -699.857613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.857613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.584950 (E_RNA) where: Base-Base interactions energy: -479.163 where: short stacking energy: -179.439 Base-Backbone interact. energy: -0.826 local terms energy: -220.596032 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -50.230 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -651.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.530119 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -186.601 Base-Backbone interact. energy: -1.228 local terms energy: -216.334657 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -60.765 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -677.435657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.435657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.328838 (E_RNA) where: Base-Base interactions energy: -482.417 where: short stacking energy: -188.927 Base-Backbone interact. energy: -0.239 local terms energy: -195.671975 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -46.837 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -660.899448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.899448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.753245 (E_RNA) where: Base-Base interactions energy: -465.966 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.690 local terms energy: -196.097738 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 1.854 (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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -803.880788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.880788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.918402 (E_RNA) where: Base-Base interactions energy: -553.003 where: short stacking energy: -253.591 Base-Backbone interact. energy: 2.009 local terms energy: -256.924809 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -798.096049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.096049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.749139 (E_RNA) where: Base-Base interactions energy: -540.577 where: short stacking energy: -239.554 Base-Backbone interact. energy: -0.478 local terms energy: -257.694160 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -805.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.259373 (E_RNA) where: Base-Base interactions energy: -565.134 where: short stacking energy: -234.852 Base-Backbone interact. energy: -0.764 local terms energy: -241.360609 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -777.247320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.804629 (E_RNA) where: Base-Base interactions energy: -550.040 where: short stacking energy: -213.198 Base-Backbone interact. energy: -0.730 local terms energy: -227.035195 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -63.587 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -729.217391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.217391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.768072 (E_RNA) where: Base-Base interactions energy: -491.880 where: short stacking energy: -200.714 Base-Backbone interact. energy: -0.362 local terms energy: -238.525772 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -704.969198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.969198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.958543 (E_RNA) where: Base-Base interactions energy: -478.241 where: short stacking energy: -191.500 Base-Backbone interact. energy: -0.484 local terms energy: -228.233123 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -654.836979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.836979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.330898 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -191.225 Base-Backbone interact. energy: -1.152 local terms energy: -218.045376 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -672.406863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.406863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.986286 (E_RNA) where: Base-Base interactions energy: -468.809 where: short stacking energy: -187.370 Base-Backbone interact. energy: -0.279 local terms energy: -203.898327 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -663.105668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.105668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.016822 (E_RNA) where: Base-Base interactions energy: -479.753 where: short stacking energy: -182.515 Base-Backbone interact. energy: -0.489 local terms energy: -185.774666 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -645.221269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.221269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.033688 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.609 local terms energy: -195.378805 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.812 (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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -810.359442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.359442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.419922 (E_RNA) where: Base-Base interactions energy: -547.112 where: short stacking energy: -259.726 Base-Backbone interact. energy: -0.129 local terms energy: -265.179380 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -819.227145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.227145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.445395 (E_RNA) where: Base-Base interactions energy: -580.530 where: short stacking energy: -236.277 Base-Backbone interact. energy: -0.596 local terms energy: -238.318993 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -786.862520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.862520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.590402 (E_RNA) where: Base-Base interactions energy: -556.983 where: short stacking energy: -216.339 Base-Backbone interact. energy: -0.806 local terms energy: -229.801522 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -56.055 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -759.372545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.372545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.863404 (E_RNA) where: Base-Base interactions energy: -527.663 where: short stacking energy: -226.128 Base-Backbone interact. energy: -0.445 local terms energy: -231.754848 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -64.879 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -753.079527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.079527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.504950 (E_RNA) where: Base-Base interactions energy: -532.400 where: short stacking energy: -222.139 Base-Backbone interact. energy: -0.818 local terms energy: -221.287785 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -64.547 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -689.605386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.605386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.251722 (E_RNA) where: Base-Base interactions energy: -458.966 where: short stacking energy: -186.914 Base-Backbone interact. energy: -0.392 local terms energy: -230.894071 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -57.514 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -672.958944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.958944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.996551 (E_RNA) where: Base-Base interactions energy: -456.437 where: short stacking energy: -203.900 Base-Backbone interact. energy: -1.483 local terms energy: -217.076349 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -652.048959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.048959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.725165 (E_RNA) where: Base-Base interactions energy: -446.052 where: short stacking energy: -188.155 Base-Backbone interact. energy: -0.167 local terms energy: -210.506361 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -53.243 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -638.796468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.796468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.173784 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -170.610 Base-Backbone interact. energy: 0.187 local terms energy: -202.418471 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -635.406953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.406953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.188664 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -186.335 Base-Backbone interact. energy: -1.435 local terms energy: -198.580517 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 1.782 (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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -845.787305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.787305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.230906 (E_RNA) where: Base-Base interactions energy: -599.761 where: short stacking energy: -243.514 Base-Backbone interact. energy: -1.125 local terms energy: -245.345606 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -804.603769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.603769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.550738 (E_RNA) where: Base-Base interactions energy: -552.680 where: short stacking energy: -253.629 Base-Backbone interact. energy: 0.699 local terms energy: -255.569843 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -72.495 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -802.248587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.248587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.801894 (E_RNA) where: Base-Base interactions energy: -560.625 where: short stacking energy: -240.428 Base-Backbone interact. energy: -0.614 local terms energy: -241.563006 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -63.715 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -774.566585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.566585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.009877 (E_RNA) where: Base-Base interactions energy: -531.007 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.430 local terms energy: -243.572086 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -707.830145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.830145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.335425 (E_RNA) where: Base-Base interactions energy: -489.255 where: short stacking energy: -207.550 Base-Backbone interact. energy: -0.392 local terms energy: -218.688240 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -736.781103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.781103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.859804 (E_RNA) where: Base-Base interactions energy: -516.389 where: short stacking energy: -220.916 Base-Backbone interact. energy: -0.167 local terms energy: -223.303778 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -686.754524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.754524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.229938 (E_RNA) where: Base-Base interactions energy: -474.856 where: short stacking energy: -194.536 Base-Backbone interact. energy: -0.155 local terms energy: -214.218072 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -666.211951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.211951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.495079 (E_RNA) where: Base-Base interactions energy: -458.354 where: short stacking energy: -196.402 Base-Backbone interact. energy: -0.170 local terms energy: -209.971643 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -58.188 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -644.081903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.081903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.822073 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -182.217 Base-Backbone interact. energy: 0.072 local terms energy: -205.705365 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -52.548 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -618.077125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.077125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.253875 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -159.654 Base-Backbone interact. energy: 0.578 local terms energy: -175.034912 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -867.533038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.533038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.863114 (E_RNA) where: Base-Base interactions energy: -598.827 where: short stacking energy: -245.873 Base-Backbone interact. energy: -0.878 local terms energy: -268.157983 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -806.270211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.270211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.755771 (E_RNA) where: Base-Base interactions energy: -552.474 where: short stacking energy: -243.103 Base-Backbone interact. energy: -0.139 local terms energy: -256.143134 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -66.096 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: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -796.321781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.321781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.856070 (E_RNA) where: Base-Base interactions energy: -546.560 where: short stacking energy: -222.491 Base-Backbone interact. energy: -0.672 local terms energy: -249.623933 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -66.004 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -716.680198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.680198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.923012 (E_RNA) where: Base-Base interactions energy: -496.722 where: short stacking energy: -205.844 Base-Backbone interact. energy: 0.254 local terms energy: -221.455012 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -59.325 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -738.128931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.128931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.928981 (E_RNA) where: Base-Base interactions energy: -518.132 where: short stacking energy: -211.126 Base-Backbone interact. energy: 0.881 local terms energy: -221.677734 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -52.836 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: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -717.131606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.131606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.606206 (E_RNA) where: Base-Base interactions energy: -500.191 where: short stacking energy: -200.739 Base-Backbone interact. energy: -0.420 local terms energy: -216.995131 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -61.057 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -701.895868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.895868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.400647 (E_RNA) where: Base-Base interactions energy: -485.382 where: short stacking energy: -197.501 Base-Backbone interact. energy: -0.279 local terms energy: -216.740013 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -52.531 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -660.337407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.337407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.108956 (E_RNA) where: Base-Base interactions energy: -460.445 where: short stacking energy: -187.708 Base-Backbone interact. energy: -0.600 local terms energy: -201.064475 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -686.593215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.921707 (E_RNA) where: Base-Base interactions energy: -469.250 where: short stacking energy: -197.133 Base-Backbone interact. energy: -0.742 local terms energy: -216.929084 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -659.114013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.114013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.218270 (E_RNA) where: Base-Base interactions energy: -463.857 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.521 local terms energy: -195.840544 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -45.536 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: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -857.565047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.565047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.666344 (E_RNA) where: Base-Base interactions energy: -608.754 where: short stacking energy: -239.127 Base-Backbone interact. energy: -0.650 local terms energy: -248.262988 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -817.756706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.756706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.824450 (E_RNA) where: Base-Base interactions energy: -567.454 where: short stacking energy: -251.813 Base-Backbone interact. energy: -0.288 local terms energy: -252.083124 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -790.514783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.514783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.530972 (E_RNA) where: Base-Base interactions energy: -546.599 where: short stacking energy: -226.507 Base-Backbone interact. energy: -0.772 local terms energy: -245.159492 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -719.922850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.922850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.387600 (E_RNA) where: Base-Base interactions energy: -486.524 where: short stacking energy: -200.895 Base-Backbone interact. energy: -2.534 local terms energy: -231.329851 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -750.419367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.419367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.970325 (E_RNA) where: Base-Base interactions energy: -514.245 where: short stacking energy: -223.223 Base-Backbone interact. energy: -1.348 local terms energy: -236.377890 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -707.362643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.362643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.043336 (E_RNA) where: Base-Base interactions energy: -485.129 where: short stacking energy: -216.127 Base-Backbone interact. energy: -0.117 local terms energy: -224.797809 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 2.681 (S_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: 74 Temperature: 1.200000 Total energy: -686.972715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.972715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.048530 (E_RNA) where: Base-Base interactions energy: -480.784 where: short stacking energy: -207.089 Base-Backbone interact. energy: 0.904 local terms energy: -209.168170 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -665.823910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.823910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.972015 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.384 local terms energy: -222.959860 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -651.093660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.093660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.407950 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.001 local terms energy: -223.842709 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -645.146570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.146570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.728913 (E_RNA) where: Base-Base interactions energy: -464.377 where: short stacking energy: -184.262 Base-Backbone interact. energy: 0.219 local terms energy: -181.571218 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -839.829200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.829200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.251042 (E_RNA) where: Base-Base interactions energy: -579.532 where: short stacking energy: -239.492 Base-Backbone interact. energy: -0.317 local terms energy: -260.402624 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -72.105 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -796.309047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.626622 (E_RNA) where: Base-Base interactions energy: -541.042 where: short stacking energy: -234.046 Base-Backbone interact. energy: -0.334 local terms energy: -257.250147 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -797.132887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.132887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.425366 (E_RNA) where: Base-Base interactions energy: -534.566 where: short stacking energy: -224.958 Base-Backbone interact. energy: -2.513 local terms energy: -262.346373 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -777.738251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.738251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.903103 (E_RNA) where: Base-Base interactions energy: -547.658 where: short stacking energy: -238.607 Base-Backbone interact. energy: 0.003 local terms energy: -231.248299 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -65.159 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -700.835219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.835219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.190677 (E_RNA) where: Base-Base interactions energy: -479.440 where: short stacking energy: -201.373 Base-Backbone interact. energy: -0.352 local terms energy: -221.398434 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -714.403923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.403923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.811696 (E_RNA) where: Base-Base interactions energy: -501.077 where: short stacking energy: -218.137 Base-Backbone interact. energy: -0.055 local terms energy: -214.679006 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -53.973 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -687.169588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.169588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.678643 (E_RNA) where: Base-Base interactions energy: -478.475 where: short stacking energy: -202.984 Base-Backbone interact. energy: 0.795 local terms energy: -212.998890 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -680.033065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.033065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.430210 (E_RNA) where: Base-Base interactions energy: -456.572 where: short stacking energy: -196.623 Base-Backbone interact. energy: -1.288 local terms energy: -224.570944 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 2.397 (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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -646.144864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.144864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.644915 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -184.374 Base-Backbone interact. energy: 1.033 local terms energy: -199.654012 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -55.911 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -596.903920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940498 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -153.701 Base-Backbone interact. energy: -1.276 local terms energy: -190.172883 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -801.889043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.889043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.581624 (E_RNA) where: Base-Base interactions energy: -546.237 where: short stacking energy: -241.072 Base-Backbone interact. energy: -0.271 local terms energy: -258.074364 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -68.651 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -813.235900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.235900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.958747 (E_RNA) where: Base-Base interactions energy: -588.070 where: short stacking energy: -245.630 Base-Backbone interact. energy: -0.477 local terms energy: -225.411606 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -798.629964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.629964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.433183 (E_RNA) where: Base-Base interactions energy: -555.736 where: short stacking energy: -228.873 Base-Backbone interact. energy: -0.549 local terms energy: -243.148274 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -64.098 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -751.717443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.659178 (E_RNA) where: Base-Base interactions energy: -535.579 where: short stacking energy: -224.313 Base-Backbone interact. energy: 1.829 local terms energy: -219.908755 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -62.837 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -733.682849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.682849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.309091 (E_RNA) where: Base-Base interactions energy: -504.037 where: short stacking energy: -219.248 Base-Backbone interact. energy: 1.105 local terms energy: -233.377294 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -704.593873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.593873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.300838 (E_RNA) where: Base-Base interactions energy: -493.737 where: short stacking energy: -200.546 Base-Backbone interact. energy: -0.337 local terms energy: -211.227267 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -689.783134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.783134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.821804 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -194.175 Base-Backbone interact. energy: -0.847 local terms energy: -206.220171 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 1.039 (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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -685.350142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.350142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.260608 (E_RNA) where: Base-Base interactions energy: -477.219 where: short stacking energy: -196.688 Base-Backbone interact. energy: -0.269 local terms energy: -209.772444 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -613.572261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.572261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.551028 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -185.886 Base-Backbone interact. energy: -1.254 local terms energy: -190.553294 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -41.010 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -624.737526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.737526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.512797 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.539 local terms energy: -191.425643 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -803.109395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.109395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.219319 (E_RNA) where: Base-Base interactions energy: -556.679 where: short stacking energy: -229.567 Base-Backbone interact. energy: -0.692 local terms energy: -248.847471 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -822.367131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.367131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.907791 (E_RNA) where: Base-Base interactions energy: -570.650 where: short stacking energy: -229.378 Base-Backbone interact. energy: -0.717 local terms energy: -251.541709 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -803.877399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.877399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.704377 (E_RNA) where: Base-Base interactions energy: -559.204 where: short stacking energy: -242.608 Base-Backbone interact. energy: -1.120 local terms energy: -244.380304 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -72.816 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: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -759.137514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.137514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.580502 (E_RNA) where: Base-Base interactions energy: -512.933 where: short stacking energy: -220.358 Base-Backbone interact. energy: -0.439 local terms energy: -247.208798 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -753.521229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.521229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.059598 (E_RNA) where: Base-Base interactions energy: -517.506 where: short stacking energy: -215.390 Base-Backbone interact. energy: -0.645 local terms energy: -236.908842 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -710.224507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.224507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.487379 (E_RNA) where: Base-Base interactions energy: -497.066 where: short stacking energy: -197.192 Base-Backbone interact. energy: -0.818 local terms energy: -212.603564 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -51.367 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -673.869199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.869199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.349196 (E_RNA) where: Base-Base interactions energy: -463.996 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.671 local terms energy: -209.681725 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -691.377202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.377202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.143406 (E_RNA) where: Base-Base interactions energy: -468.452 where: short stacking energy: -204.849 Base-Backbone interact. energy: -0.247 local terms energy: -223.444692 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -620.287204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.287204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.460461 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -176.574 Base-Backbone interact. energy: 5.203 local terms energy: -199.513048 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -43.718 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -611.920259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.242093 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.159 local terms energy: -183.242340 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 1.322 (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: 78 Temperature: 0.900000 Total energy: -827.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.148614 (E_RNA) where: Base-Base interactions energy: -589.143 where: short stacking energy: -234.767 Base-Backbone interact. energy: -1.155 local terms energy: -237.850788 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -774.316007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.316007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.607181 (E_RNA) where: Base-Base interactions energy: -534.366 where: short stacking energy: -219.998 Base-Backbone interact. energy: 0.741 local terms energy: -242.982402 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: 2.291 (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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -791.295748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.295748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.781921 (E_RNA) where: Base-Base interactions energy: -546.028 where: short stacking energy: -227.230 Base-Backbone interact. energy: 0.141 local terms energy: -245.894500 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -767.378889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.378889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.492079 (E_RNA) where: Base-Base interactions energy: -538.502 where: short stacking energy: -222.022 Base-Backbone interact. energy: -0.033 local terms energy: -230.957473 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -733.813640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.813640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.810291 (E_RNA) where: Base-Base interactions energy: -527.984 where: short stacking energy: -220.456 Base-Backbone interact. energy: -0.345 local terms energy: -207.480960 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -715.638465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.638465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.314755 (E_RNA) where: Base-Base interactions energy: -510.110 where: short stacking energy: -208.967 Base-Backbone interact. energy: -1.083 local terms energy: -205.121882 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -57.787 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -685.139715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.139715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.039789 (E_RNA) where: Base-Base interactions energy: -473.223 where: short stacking energy: -183.383 Base-Backbone interact. energy: -0.770 local terms energy: -212.046648 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -695.624973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.624973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.832774 (E_RNA) where: Base-Base interactions energy: -475.001 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.493 local terms energy: -221.338466 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -652.181963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.181963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.898505 (E_RNA) where: Base-Base interactions energy: -456.941 where: short stacking energy: -186.665 Base-Backbone interact. energy: -1.025 local terms energy: -194.932238 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -630.504440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.504440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.588533 (E_RNA) where: Base-Base interactions energy: -444.218 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.362 local terms energy: -187.008466 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -50.119 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -841.236593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.236593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.725431 (E_RNA) where: Base-Base interactions energy: -587.809 where: short stacking energy: -233.600 Base-Backbone interact. energy: -0.321 local terms energy: -253.596007 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -794.732516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.376771 (E_RNA) where: Base-Base interactions energy: -549.597 where: short stacking energy: -233.569 Base-Backbone interact. energy: -0.146 local terms energy: -246.634242 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -65.619 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -764.624484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.624484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.037880 (E_RNA) where: Base-Base interactions energy: -529.303 where: short stacking energy: -219.756 Base-Backbone interact. energy: 1.609 local terms energy: -238.343645 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -60.557 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: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -782.508088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.508088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.655840 (E_RNA) where: Base-Base interactions energy: -527.584 where: short stacking energy: -225.020 Base-Backbone interact. energy: -0.759 local terms energy: -256.313012 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -728.433722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.433722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.211736 (E_RNA) where: Base-Base interactions energy: -492.133 where: short stacking energy: -220.453 Base-Backbone interact. energy: -0.060 local terms energy: -239.018250 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -74.560 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -724.046748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.046748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.692293 (E_RNA) where: Base-Base interactions energy: -492.137 where: short stacking energy: -203.059 Base-Backbone interact. energy: -0.222 local terms energy: -233.333821 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -682.530625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.530625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.365493 (E_RNA) where: Base-Base interactions energy: -461.872 where: short stacking energy: -199.322 Base-Backbone interact. energy: -0.503 local terms energy: -221.990316 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -55.691 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -679.949226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.949226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.325923 (E_RNA) where: Base-Base interactions energy: -483.413 where: short stacking energy: -204.594 Base-Backbone interact. energy: -0.132 local terms energy: -197.780121 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -53.222 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -633.371359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.371359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.309801 (E_RNA) where: Base-Base interactions energy: -446.447 where: short stacking energy: -194.087 Base-Backbone interact. energy: -0.774 local terms energy: -187.089150 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -655.174968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.174968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.154200 (E_RNA) where: Base-Base interactions energy: -466.996 where: short stacking energy: -198.586 Base-Backbone interact. energy: -0.396 local terms energy: -188.762121 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -839.673215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.673215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.489347 (E_RNA) where: Base-Base interactions energy: -574.373 where: short stacking energy: -241.190 Base-Backbone interact. energy: -1.449 local terms energy: -264.667609 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -812.089529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.089529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.098712 (E_RNA) where: Base-Base interactions energy: -546.171 where: short stacking energy: -239.043 Base-Backbone interact. energy: -0.569 local terms energy: -266.358758 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -76.182 Dist. restrs. and SS energy: 1.009 (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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -776.163075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.163075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.139986 (E_RNA) where: Base-Base interactions energy: -536.923 where: short stacking energy: -211.765 Base-Backbone interact. energy: 0.177 local terms energy: -240.394146 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -61.859 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -766.699425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.699425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.411437 (E_RNA) where: Base-Base interactions energy: -524.207 where: short stacking energy: -229.446 Base-Backbone interact. energy: -0.194 local terms energy: -244.011317 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -70.221 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -742.041064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.041064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.262213 (E_RNA) where: Base-Base interactions energy: -506.433 where: short stacking energy: -193.614 Base-Backbone interact. energy: -0.376 local terms energy: -235.453868 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -688.010872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.010872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.855222 (E_RNA) where: Base-Base interactions energy: -474.218 where: short stacking energy: -189.889 Base-Backbone interact. energy: -0.657 local terms energy: -214.979891 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -690.849534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.849534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.214624 (E_RNA) where: Base-Base interactions energy: -467.565 where: short stacking energy: -192.208 Base-Backbone interact. energy: -0.459 local terms energy: -224.190045 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -693.150725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.150725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.230151 (E_RNA) where: Base-Base interactions energy: -485.334 where: short stacking energy: -209.577 Base-Backbone interact. energy: -0.275 local terms energy: -209.621844 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -61.366 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -666.645481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.645481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.294171 (E_RNA) where: Base-Base interactions energy: -459.533 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.494 local terms energy: -207.267349 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -618.674047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.674047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.744851 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.293 local terms energy: -190.568038 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -829.061292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.061292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.161008 (E_RNA) where: Base-Base interactions energy: -576.304 where: short stacking energy: -229.460 Base-Backbone interact. energy: -0.738 local terms energy: -252.119258 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -801.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.054052 (E_RNA) where: Base-Base interactions energy: -538.751 where: short stacking energy: -242.820 Base-Backbone interact. energy: -0.054 local terms energy: -264.249269 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -787.661877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.661877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.413738 (E_RNA) where: Base-Base interactions energy: -540.791 where: short stacking energy: -236.102 Base-Backbone interact. energy: 0.529 local terms energy: -249.151833 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -760.381947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.381947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.444867 (E_RNA) where: Base-Base interactions energy: -549.752 where: short stacking energy: -224.744 Base-Backbone interact. energy: -0.326 local terms energy: -211.367071 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -753.488322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.488322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.229145 (E_RNA) where: Base-Base interactions energy: -505.997 where: short stacking energy: -228.805 Base-Backbone interact. energy: -0.491 local terms energy: -250.740851 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -717.446663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.446663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.060081 (E_RNA) where: Base-Base interactions energy: -503.268 where: short stacking energy: -215.072 Base-Backbone interact. energy: -0.571 local terms energy: -214.221520 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -683.491827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.491827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.808879 (E_RNA) where: Base-Base interactions energy: -457.233 where: short stacking energy: -189.769 Base-Backbone interact. energy: -0.942 local terms energy: -226.633986 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -675.643325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.160473 (E_RNA) where: Base-Base interactions energy: -472.091 where: short stacking energy: -209.211 Base-Backbone interact. energy: -0.787 local terms energy: -204.282657 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -46.723 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -630.406263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.406263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.191812 (E_RNA) where: Base-Base interactions energy: -443.648 where: short stacking energy: -182.975 Base-Backbone interact. energy: -0.911 local terms energy: -188.632617 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -622.492310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.492310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.527193 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -162.044 Base-Backbone interact. energy: 2.074 local terms energy: -199.990274 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -824.968108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.968108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.758205 (E_RNA) where: Base-Base interactions energy: -577.488 where: short stacking energy: -255.321 Base-Backbone interact. energy: -0.168 local terms energy: -249.101853 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -808.060411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.060411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.586293 (E_RNA) where: Base-Base interactions energy: -562.091 where: short stacking energy: -238.499 Base-Backbone interact. energy: 2.463 local terms energy: -248.958663 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -72.147 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -770.015241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.015241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.754756 (E_RNA) where: Base-Base interactions energy: -549.293 where: short stacking energy: -217.508 Base-Backbone interact. energy: -0.512 local terms energy: -222.949931 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -54.579 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -756.148608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.148608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.437172 (E_RNA) where: Base-Base interactions energy: -538.006 where: short stacking energy: -216.156 Base-Backbone interact. energy: 0.123 local terms energy: -218.554092 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -747.620185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.620185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.870284 (E_RNA) where: Base-Base interactions energy: -522.870 where: short stacking energy: -251.283 Base-Backbone interact. energy: -0.219 local terms energy: -228.782159 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 4.250 (S_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: 82 Temperature: 1.150000 Total energy: -705.491658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.491658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.360206 (E_RNA) where: Base-Base interactions energy: -494.750 where: short stacking energy: -214.502 Base-Backbone interact. energy: -1.862 local terms energy: -209.747717 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.869 (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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -698.638062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.638062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.357474 (E_RNA) where: Base-Base interactions energy: -481.281 where: short stacking energy: -208.629 Base-Backbone interact. energy: -1.602 local terms energy: -216.474557 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -67.127 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -682.971699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.971699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.471649 (E_RNA) where: Base-Base interactions energy: -468.278 where: short stacking energy: -213.823 Base-Backbone interact. energy: -0.812 local terms energy: -217.381557 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -640.889197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.889197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.078193 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -192.737 Base-Backbone interact. energy: -0.067 local terms energy: -205.357434 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -54.011 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -599.140709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685648 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.952 local terms energy: -195.792880 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -832.509504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.509504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.826861 (E_RNA) where: Base-Base interactions energy: -566.528 where: short stacking energy: -245.810 Base-Backbone interact. energy: -0.093 local terms energy: -267.206273 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -810.367542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.367542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.638950 (E_RNA) where: Base-Base interactions energy: -563.290 where: short stacking energy: -236.964 Base-Backbone interact. energy: 0.158 local terms energy: -247.506880 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -61.484 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -766.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.511542 (E_RNA) where: Base-Base interactions energy: -550.833 where: short stacking energy: -215.881 Base-Backbone interact. energy: -0.141 local terms energy: -216.537335 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -63.241 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -758.412023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.412023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.633802 (E_RNA) where: Base-Base interactions energy: -518.864 where: short stacking energy: -211.131 Base-Backbone interact. energy: -0.395 local terms energy: -241.374769 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -756.272529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.272529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.457701 (E_RNA) where: Base-Base interactions energy: -536.400 where: short stacking energy: -209.990 Base-Backbone interact. energy: -0.755 local terms energy: -220.303679 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -726.964438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.964438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.820024 (E_RNA) where: Base-Base interactions energy: -505.840 where: short stacking energy: -217.072 Base-Backbone interact. energy: -0.151 local terms energy: -221.828586 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -63.774 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -681.862097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.862097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.517380 (E_RNA) where: Base-Base interactions energy: -471.467 where: short stacking energy: -186.516 Base-Backbone interact. energy: -0.451 local terms energy: -211.599312 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -649.783595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.783595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.014849 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -179.555 Base-Backbone interact. energy: 0.258 local terms energy: -228.668051 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -647.412475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.412475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.825244 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -180.438 Base-Backbone interact. energy: 0.349 local terms energy: -212.556623 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -597.151342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.378287 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -159.766 Base-Backbone interact. energy: -1.487 local terms energy: -207.982441 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -827.730343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.730343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.448358 (E_RNA) where: Base-Base interactions energy: -552.556 where: short stacking energy: -233.188 Base-Backbone interact. energy: 0.012 local terms energy: -275.903951 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -67.497 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -808.673946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.673946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.112322 (E_RNA) where: Base-Base interactions energy: -544.360 where: short stacking energy: -233.831 Base-Backbone interact. energy: -0.246 local terms energy: -265.506791 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -778.578256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.578256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.788321 (E_RNA) where: Base-Base interactions energy: -539.729 where: short stacking energy: -224.637 Base-Backbone interact. energy: -0.647 local terms energy: -238.411648 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -749.071856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.071856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.212222 (E_RNA) where: Base-Base interactions energy: -523.987 where: short stacking energy: -209.996 Base-Backbone interact. energy: 0.108 local terms energy: -229.333359 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -738.428140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.428140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.042980 (E_RNA) where: Base-Base interactions energy: -504.512 where: short stacking energy: -202.858 Base-Backbone interact. energy: -1.144 local terms energy: -233.386994 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -66.801 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -709.540794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.540794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.525866 (E_RNA) where: Base-Base interactions energy: -481.932 where: short stacking energy: -229.210 Base-Backbone interact. energy: -0.506 local terms energy: -229.088418 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 1.985 (S_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: 84 Temperature: 1.200000 Total energy: -688.422174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.422174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.389664 (E_RNA) where: Base-Base interactions energy: -468.468 where: short stacking energy: -199.650 Base-Backbone interact. energy: -0.573 local terms energy: -220.348451 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -687.960339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.960339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.698802 (E_RNA) where: Base-Base interactions energy: -487.975 where: short stacking energy: -201.066 Base-Backbone interact. energy: -0.122 local terms energy: -201.601685 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -57.085 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -614.201470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.360163 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -164.890 Base-Backbone interact. energy: 1.295 local terms energy: -207.034492 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -630.980581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.980581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.276183 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -174.520 Base-Backbone interact. energy: 0.121 local terms energy: -193.615510 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -841.151040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.151040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.579735 (E_RNA) where: Base-Base interactions energy: -572.702 where: short stacking energy: -236.483 Base-Backbone interact. energy: 0.012 local terms energy: -268.889375 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -814.351654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.351654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.434258 (E_RNA) where: Base-Base interactions energy: -562.491 where: short stacking energy: -222.042 Base-Backbone interact. energy: -1.270 local terms energy: -250.673739 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -784.217536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.217536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.168808 (E_RNA) where: Base-Base interactions energy: -531.541 where: short stacking energy: -232.157 Base-Backbone interact. energy: -0.863 local terms energy: -253.764190 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 1.951 (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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -768.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.261503 (E_RNA) where: Base-Base interactions energy: -532.512 where: short stacking energy: -245.061 Base-Backbone interact. energy: -0.767 local terms energy: -236.982381 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -71.554 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -755.986038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.986038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.273364 (E_RNA) where: Base-Base interactions energy: -529.362 where: short stacking energy: -224.478 Base-Backbone interact. energy: -0.882 local terms energy: -226.029316 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -711.972077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.972077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.515638 (E_RNA) where: Base-Base interactions energy: -492.337 where: short stacking energy: -198.519 Base-Backbone interact. energy: -0.446 local terms energy: -219.732655 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -703.980171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.980171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.116636 (E_RNA) where: Base-Base interactions energy: -502.048 where: short stacking energy: -207.228 Base-Backbone interact. energy: -0.685 local terms energy: -204.383392 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -56.729 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: 85 Temperature: 1.250000 Total energy: -686.483569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.483569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.906624 (E_RNA) where: Base-Base interactions energy: -476.575 where: short stacking energy: -202.539 Base-Backbone interact. energy: 1.710 local terms energy: -212.041964 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -49.923 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -621.306766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.306766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667385 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -181.386 Base-Backbone interact. energy: -0.649 local terms energy: -207.134016 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -653.852150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.852150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.753890 (E_RNA) where: Base-Base interactions energy: -451.016 where: short stacking energy: -192.203 Base-Backbone interact. energy: 0.645 local terms energy: -206.382839 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -52.296 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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -842.129941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.129941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.313758 (E_RNA) where: Base-Base interactions energy: -587.965 where: short stacking energy: -254.020 Base-Backbone interact. energy: -0.798 local terms energy: -253.551665 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -72.324 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -817.258701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.258701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.697255 (E_RNA) where: Base-Base interactions energy: -572.189 where: short stacking energy: -228.859 Base-Backbone interact. energy: -0.166 local terms energy: -245.342097 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -61.821 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -801.996345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.653068 (E_RNA) where: Base-Base interactions energy: -560.193 where: short stacking energy: -237.541 Base-Backbone interact. energy: -0.526 local terms energy: -242.933509 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -757.767744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.767744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.128975 (E_RNA) where: Base-Base interactions energy: -517.893 where: short stacking energy: -230.199 Base-Backbone interact. energy: -0.179 local terms energy: -241.057342 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -71.309 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -743.247428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.247428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.111562 (E_RNA) where: Base-Base interactions energy: -524.602 where: short stacking energy: -224.500 Base-Backbone interact. energy: -0.808 local terms energy: -218.702327 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -64.821 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -702.091558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.091558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.263795 (E_RNA) where: Base-Base interactions energy: -464.197 where: short stacking energy: -216.714 Base-Backbone interact. energy: -0.903 local terms energy: -238.164250 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -64.790 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -688.134848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.134848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.015864 (E_RNA) where: Base-Base interactions energy: -472.425 where: short stacking energy: -200.440 Base-Backbone interact. energy: -0.389 local terms energy: -218.201666 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -683.182560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.182560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.395627 (E_RNA) where: Base-Base interactions energy: -456.182 where: short stacking energy: -188.944 Base-Backbone interact. energy: -0.154 local terms energy: -227.059939 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -642.544457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.544457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.105939 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -181.301 Base-Backbone interact. energy: -1.464 local terms energy: -205.012102 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -649.246157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.246157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.022747 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -175.904 Base-Backbone interact. energy: -0.142 local terms energy: -222.004975 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -829.971652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.971652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.458970 (E_RNA) where: Base-Base interactions energy: -574.510 where: short stacking energy: -257.730 Base-Backbone interact. energy: -0.728 local terms energy: -255.220103 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -74.807 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -799.231797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.231797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.896816 (E_RNA) where: Base-Base interactions energy: -557.954 where: short stacking energy: -232.205 Base-Backbone interact. energy: -0.883 local terms energy: -242.059615 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -69.476 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -787.635609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.635609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.499853 (E_RNA) where: Base-Base interactions energy: -542.689 where: short stacking energy: -238.938 Base-Backbone interact. energy: -0.503 local terms energy: -246.308745 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -66.723 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -753.290612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.290612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.814194 (E_RNA) where: Base-Base interactions energy: -497.241 where: short stacking energy: -217.069 Base-Backbone interact. energy: -0.522 local terms energy: -257.050974 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -62.159 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -740.247557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.247557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.819159 (E_RNA) where: Base-Base interactions energy: -511.437 where: short stacking energy: -218.144 Base-Backbone interact. energy: -0.716 local terms energy: -229.666407 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -683.759424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.759424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.216888 (E_RNA) where: Base-Base interactions energy: -482.722 where: short stacking energy: -198.977 Base-Backbone interact. energy: 0.439 local terms energy: -201.933319 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -702.748949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.748949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.281001 (E_RNA) where: Base-Base interactions energy: -478.951 where: short stacking energy: -205.567 Base-Backbone interact. energy: -0.414 local terms energy: -224.916045 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -64.564 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: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -682.298440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.298440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.161813 (E_RNA) where: Base-Base interactions energy: -461.574 where: short stacking energy: -204.875 Base-Backbone interact. energy: -0.129 local terms energy: -221.458729 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -626.006697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.387431 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -180.696 Base-Backbone interact. energy: -0.995 local terms energy: -195.336875 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -650.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.869434 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.669 local terms energy: -210.463189 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 2.729 (S_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: 88 Temperature: 0.900000 Total energy: -814.459762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.459762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.766414 (E_RNA) where: Base-Base interactions energy: -562.612 where: short stacking energy: -242.150 Base-Backbone interact. energy: -0.463 local terms energy: -252.691677 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -70.810 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -818.223950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.223950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.760389 (E_RNA) where: Base-Base interactions energy: -569.371 where: short stacking energy: -235.652 Base-Backbone interact. energy: 0.158 local terms energy: -249.547191 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -776.664697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.664697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.970349 (E_RNA) where: Base-Base interactions energy: -534.984 where: short stacking energy: -237.318 Base-Backbone interact. energy: 0.453 local terms energy: -242.439430 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -64.751 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -757.838884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.838884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.768060 (E_RNA) where: Base-Base interactions energy: -514.978 where: short stacking energy: -210.124 Base-Backbone interact. energy: -0.224 local terms energy: -244.566659 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -749.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.653296 (E_RNA) where: Base-Base interactions energy: -509.673 where: short stacking energy: -210.453 Base-Backbone interact. energy: -0.909 local terms energy: -239.071069 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -702.808516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.808516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.574308 (E_RNA) where: Base-Base interactions energy: -485.143 where: short stacking energy: -191.879 Base-Backbone interact. energy: -2.191 local terms energy: -216.239769 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -690.336156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.336156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.003491 (E_RNA) where: Base-Base interactions energy: -475.800 where: short stacking energy: -186.697 Base-Backbone interact. energy: -0.811 local terms energy: -214.392918 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.483 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -662.635776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.635776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.402863 (E_RNA) where: Base-Base interactions energy: -467.685 where: short stacking energy: -197.878 Base-Backbone interact. energy: -0.291 local terms energy: -195.426696 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -54.359 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -625.660159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.660159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.618881 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -167.892 Base-Backbone interact. energy: -1.113 local terms energy: -209.289702 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -46.814 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -589.462854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603896 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.259 local terms energy: -178.694037 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -47.455 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -823.951261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.951261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.080583 (E_RNA) where: Base-Base interactions energy: -574.164 where: short stacking energy: -260.034 Base-Backbone interact. energy: -0.138 local terms energy: -250.778274 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -72.843 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -808.198938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.198938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.109695 (E_RNA) where: Base-Base interactions energy: -557.455 where: short stacking energy: -236.642 Base-Backbone interact. energy: -0.292 local terms energy: -251.362759 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -793.557930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.557930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.715252 (E_RNA) where: Base-Base interactions energy: -540.040 where: short stacking energy: -236.419 Base-Backbone interact. energy: 2.252 local terms energy: -256.926856 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -751.075172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.075172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.418877 (E_RNA) where: Base-Base interactions energy: -503.828 where: short stacking energy: -203.611 Base-Backbone interact. energy: -1.712 local terms energy: -245.878881 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -64.337 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -743.810631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.810631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.708797 (E_RNA) where: Base-Base interactions energy: -509.211 where: short stacking energy: -223.628 Base-Backbone interact. energy: 0.410 local terms energy: -236.907743 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -725.473519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.473519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.818531 (E_RNA) where: Base-Base interactions energy: -507.357 where: short stacking energy: -199.002 Base-Backbone interact. energy: 1.290 local terms energy: -221.750922 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -663.004711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.004711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.866597 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -190.494 Base-Backbone interact. energy: -0.678 local terms energy: -225.948971 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -55.264 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -658.356794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.356794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.145031 (E_RNA) where: Base-Base interactions energy: -465.829 where: short stacking energy: -199.530 Base-Backbone interact. energy: 0.051 local terms energy: -193.366465 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -58.376 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -636.468031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.468031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.598631 (E_RNA) where: Base-Base interactions energy: -450.600 where: short stacking energy: -186.376 Base-Backbone interact. energy: -0.087 local terms energy: -187.912072 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -604.327701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.264898 (E_RNA) where: Base-Base interactions energy: -428.128 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.942 local terms energy: -176.194526 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. 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: -833.972780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.972780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.041291 (E_RNA) where: Base-Base interactions energy: -570.257 where: short stacking energy: -241.169 Base-Backbone interact. energy: -1.008 local terms energy: -263.777130 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -805.532918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.532918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.714298 (E_RNA) where: Base-Base interactions energy: -574.594 where: short stacking energy: -249.183 Base-Backbone interact. energy: -0.988 local terms energy: -231.132067 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -72.855 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -770.109375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.109375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.472308 (E_RNA) where: Base-Base interactions energy: -511.137 where: short stacking energy: -227.905 Base-Backbone interact. energy: -0.056 local terms energy: -259.278809 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -755.264148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.264148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.734429 (E_RNA) where: Base-Base interactions energy: -501.279 where: short stacking energy: -199.091 Base-Backbone interact. energy: -1.050 local terms energy: -253.404838 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -747.457994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.457994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.820089 (E_RNA) where: Base-Base interactions energy: -507.061 where: short stacking energy: -205.743 Base-Backbone interact. energy: -0.679 local terms energy: -242.080234 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -722.590872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.590872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.145184 (E_RNA) where: Base-Base interactions energy: -492.774 where: short stacking energy: -196.433 Base-Backbone interact. energy: -0.932 local terms energy: -230.438485 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -637.876498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.876498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.190469 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -173.368 Base-Backbone interact. energy: -1.175 local terms energy: -216.705935 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 1.314 (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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -658.761603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.761603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.344537 (E_RNA) where: Base-Base interactions energy: -454.557 where: short stacking energy: -183.370 Base-Backbone interact. energy: -1.550 local terms energy: -203.237868 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -638.979426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.979426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.544505 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -165.861 Base-Backbone interact. energy: -1.169 local terms energy: -199.145364 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -40.287 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -621.467635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.467635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.691873 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -169.738 Base-Backbone interact. energy: 0.604 local terms energy: -186.046502 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -37.543 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -848.749787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.749787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.389200 (E_RNA) where: Base-Base interactions energy: -576.206 where: short stacking energy: -254.998 Base-Backbone interact. energy: -0.864 local terms energy: -273.319250 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 1.639 (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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -815.686179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.686179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.325454 (E_RNA) where: Base-Base interactions energy: -589.289 where: short stacking energy: -245.319 Base-Backbone interact. energy: -0.730 local terms energy: -226.305994 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -66.821 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -778.259200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.259200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.262849 (E_RNA) where: Base-Base interactions energy: -538.072 where: short stacking energy: -240.939 Base-Backbone interact. energy: 0.378 local terms energy: -241.569074 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -71.420 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -785.612355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.612355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.514352 (E_RNA) where: Base-Base interactions energy: -536.493 where: short stacking energy: -231.131 Base-Backbone interact. energy: 0.036 local terms energy: -251.057762 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -77.002 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -762.093880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.093880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.715988 (E_RNA) where: Base-Base interactions energy: -511.532 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.239 local terms energy: -251.945237 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -699.603516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.603516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.911259 (E_RNA) where: Base-Base interactions energy: -492.064 where: short stacking energy: -199.598 Base-Backbone interact. energy: 0.749 local terms energy: -208.596265 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -687.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.421522 (E_RNA) where: Base-Base interactions energy: -492.938 where: short stacking energy: -202.548 Base-Backbone interact. energy: -0.756 local terms energy: -195.727520 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -53.144 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -667.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.904758 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -183.207 Base-Backbone interact. energy: 1.152 local terms energy: -232.835041 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -647.646784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.646784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.415590 (E_RNA) where: Base-Base interactions energy: -452.593 where: short stacking energy: -191.023 Base-Backbone interact. energy: -0.889 local terms energy: -194.933360 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -61.871 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -617.722486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.722486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.560171 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.317 local terms energy: -196.745531 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -836.591357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.591357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.410110 (E_RNA) where: Base-Base interactions energy: -582.701 where: short stacking energy: -250.467 Base-Backbone interact. energy: -0.525 local terms energy: -255.184099 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -814.693528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.693528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.105217 (E_RNA) where: Base-Base interactions energy: -557.634 where: short stacking energy: -247.647 Base-Backbone interact. energy: -1.345 local terms energy: -257.126666 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -800.514491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.514491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.577301 (E_RNA) where: Base-Base interactions energy: -547.698 where: short stacking energy: -217.068 Base-Backbone interact. energy: -0.615 local terms energy: -254.264735 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -72.774 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: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -750.973084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.973084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.459931 (E_RNA) where: Base-Base interactions energy: -503.788 where: short stacking energy: -232.568 Base-Backbone interact. energy: -0.044 local terms energy: -247.627798 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -751.483300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.483300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.338171 (E_RNA) where: Base-Base interactions energy: -525.992 where: short stacking energy: -226.777 Base-Backbone interact. energy: -0.175 local terms energy: -227.171815 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -711.193523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.193523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.853127 (E_RNA) where: Base-Base interactions energy: -471.267 where: short stacking energy: -204.280 Base-Backbone interact. energy: -0.233 local terms energy: -241.352473 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 1.660 (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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -689.739267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.739267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.203345 (E_RNA) where: Base-Base interactions energy: -480.951 where: short stacking energy: -206.302 Base-Backbone interact. energy: -0.329 local terms energy: -209.923472 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -61.543 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -684.553631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.553631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.317593 (E_RNA) where: Base-Base interactions energy: -475.527 where: short stacking energy: -211.687 Base-Backbone interact. energy: -0.969 local terms energy: -211.822014 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: 3.764 (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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -652.751657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.751657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.286344 (E_RNA) where: Base-Base interactions energy: -453.170 where: short stacking energy: -202.952 Base-Backbone interact. energy: 0.179 local terms energy: -202.295460 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -634.132882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.132882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.041504 (E_RNA) where: Base-Base interactions energy: -457.137 where: short stacking energy: -190.236 Base-Backbone interact. energy: 1.202 local terms energy: -179.107050 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.250 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -846.296536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.296536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.915990 (E_RNA) where: Base-Base interactions energy: -582.967 where: short stacking energy: -251.385 Base-Backbone interact. energy: -0.180 local terms energy: -264.769060 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -815.217198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.217198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.873910 (E_RNA) where: Base-Base interactions energy: -559.836 where: short stacking energy: -248.014 Base-Backbone interact. energy: -0.053 local terms energy: -256.985334 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -786.108875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.108875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.424865 (E_RNA) where: Base-Base interactions energy: -534.157 where: short stacking energy: -235.732 Base-Backbone interact. energy: -0.429 local terms energy: -252.839175 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -782.443163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.443163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.019960 (E_RNA) where: Base-Base interactions energy: -535.995 where: short stacking energy: -234.460 Base-Backbone interact. energy: -0.096 local terms energy: -246.928718 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -741.635939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.635939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.571450 (E_RNA) where: Base-Base interactions energy: -501.840 where: short stacking energy: -225.459 Base-Backbone interact. energy: -0.094 local terms energy: -240.636587 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -68.744 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -711.362352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.362352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.116820 (E_RNA) where: Base-Base interactions energy: -476.228 where: short stacking energy: -207.065 Base-Backbone interact. energy: 0.225 local terms energy: -238.113855 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -676.459402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.459402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.153646 (E_RNA) where: Base-Base interactions energy: -459.314 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.475 local terms energy: -218.364199 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -54.495 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -684.897436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.897436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.617909 (E_RNA) where: Base-Base interactions energy: -478.183 where: short stacking energy: -201.587 Base-Backbone interact. energy: -0.151 local terms energy: -208.284389 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -648.482148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.482148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.194220 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -188.766 Base-Backbone interact. energy: -1.622 local terms energy: -212.703275 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -624.010985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.010985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.383557 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -173.069 Base-Backbone interact. energy: 0.339 local terms energy: -190.863983 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -849.608443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.608443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.394102 (E_RNA) where: Base-Base interactions energy: -599.363 where: short stacking energy: -261.864 Base-Backbone interact. energy: 1.157 local terms energy: -253.187976 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -69.778 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -809.197887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.197887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.528631 (E_RNA) where: Base-Base interactions energy: -568.218 where: short stacking energy: -254.131 Base-Backbone interact. energy: -0.158 local terms energy: -243.152034 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -802.032992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.032992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.773461 (E_RNA) where: Base-Base interactions energy: -554.441 where: short stacking energy: -238.844 Base-Backbone interact. energy: -0.218 local terms energy: -249.113701 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -70.324 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -783.270521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.270521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.538031 (E_RNA) where: Base-Base interactions energy: -528.610 where: short stacking energy: -223.780 Base-Backbone interact. energy: -1.041 local terms energy: -254.886664 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -66.969 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -737.400619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.400619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.150701 (E_RNA) where: Base-Base interactions energy: -512.433 where: short stacking energy: -206.991 Base-Backbone interact. energy: 1.243 local terms energy: -227.960177 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -59.788 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -689.411941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.411941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.171009 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -200.295 Base-Backbone interact. energy: 1.776 local terms energy: -204.887189 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -56.124 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -695.636787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.636787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.909713 (E_RNA) where: Base-Base interactions energy: -472.592 where: short stacking energy: -193.536 Base-Backbone interact. energy: -0.037 local terms energy: -224.280491 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 1.273 (S_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: 94 Temperature: 1.250000 Total energy: -687.053168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.053168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.217241 (E_RNA) where: Base-Base interactions energy: -458.853 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.578 local terms energy: -229.785994 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -57.101 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -651.481232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.481232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.418593 (E_RNA) where: Base-Base interactions energy: -463.741 where: short stacking energy: -187.364 Base-Backbone interact. energy: -0.503 local terms energy: -189.174899 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -634.621866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.621866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.436720 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -179.020 Base-Backbone interact. energy: 0.501 local terms energy: -202.749294 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -54.155 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -850.103281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.103281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.267280 (E_RNA) where: Base-Base interactions energy: -577.768 where: short stacking energy: -254.171 Base-Backbone interact. energy: -0.881 local terms energy: -272.617540 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -77.176 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -782.273624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.273624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.804827 (E_RNA) where: Base-Base interactions energy: -543.668 where: short stacking energy: -230.396 Base-Backbone interact. energy: -1.095 local terms energy: -240.041435 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -64.936 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -781.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.991943 (E_RNA) where: Base-Base interactions energy: -542.482 where: short stacking energy: -248.581 Base-Backbone interact. energy: 0.996 local terms energy: -241.505425 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -70.481 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -788.803500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.405822 (E_RNA) where: Base-Base interactions energy: -548.208 where: short stacking energy: -234.595 Base-Backbone interact. energy: -0.056 local terms energy: -241.141211 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -68.825 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: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -767.079255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.079255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.407191 (E_RNA) where: Base-Base interactions energy: -526.109 where: short stacking energy: -234.818 Base-Backbone interact. energy: -1.262 local terms energy: -241.036032 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -693.326619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.326619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.449984 (E_RNA) where: Base-Base interactions energy: -479.277 where: short stacking energy: -198.103 Base-Backbone interact. energy: -0.601 local terms energy: -214.571160 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 1.123 (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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -680.520101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.520101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.713343 (E_RNA) where: Base-Base interactions energy: -470.105 where: short stacking energy: -200.663 Base-Backbone interact. energy: -0.433 local terms energy: -211.176158 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -671.175763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.175763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.178713 (E_RNA) where: Base-Base interactions energy: -474.035 where: short stacking energy: -188.705 Base-Backbone interact. energy: -0.381 local terms energy: -197.762550 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 1.003 (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: 95 Temperature: 1.300000 Total energy: -646.453590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.453590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.826078 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -190.745 Base-Backbone interact. energy: 1.476 local terms energy: -208.312462 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -626.545038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.545038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.708927 (E_RNA) where: Base-Base interactions energy: -450.732 where: short stacking energy: -190.720 Base-Backbone interact. energy: 2.078 local terms energy: -179.054948 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.840 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -854.941916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.941916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.743890 (E_RNA) where: Base-Base interactions energy: -581.185 where: short stacking energy: -257.936 Base-Backbone interact. energy: -0.432 local terms energy: -275.127170 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -79.403 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -800.917559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.917559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.998604 (E_RNA) where: Base-Base interactions energy: -535.742 where: short stacking energy: -223.444 Base-Backbone interact. energy: -0.910 local terms energy: -266.347064 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -69.231 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -784.279023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.279023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.459985 (E_RNA) where: Base-Base interactions energy: -536.536 where: short stacking energy: -248.010 Base-Backbone interact. energy: -0.128 local terms energy: -248.795469 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -73.864 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -787.892723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.892723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.431325 (E_RNA) where: Base-Base interactions energy: -543.801 where: short stacking energy: -225.614 Base-Backbone interact. energy: 1.263 local terms energy: -245.893119 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -60.012 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -727.829725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.829725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.188792 (E_RNA) where: Base-Base interactions energy: -475.612 where: short stacking energy: -211.182 Base-Backbone interact. energy: -1.026 local terms energy: -253.550284 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -716.932808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.932808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.669438 (E_RNA) where: Base-Base interactions energy: -503.484 where: short stacking energy: -202.338 Base-Backbone interact. energy: 0.111 local terms energy: -214.297078 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -57.849 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: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -706.309527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.309527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.649612 (E_RNA) where: Base-Base interactions energy: -485.942 where: short stacking energy: -200.149 Base-Backbone interact. energy: -1.529 local terms energy: -220.179250 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -664.509061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.509061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.560185 (E_RNA) where: Base-Base interactions energy: -448.617 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.808 local terms energy: -216.134829 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -52.609 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -636.608262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.608262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.093371 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -192.529 Base-Backbone interact. energy: -1.228 local terms energy: -196.542596 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -583.524407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480542 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.710 local terms energy: -184.301362 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -44.972 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -852.117126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.117126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.522496 (E_RNA) where: Base-Base interactions energy: -589.656 where: short stacking energy: -245.941 Base-Backbone interact. energy: -0.154 local terms energy: -263.712001 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -75.500 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -813.992983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.992983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.892879 (E_RNA) where: Base-Base interactions energy: -544.058 where: short stacking energy: -233.463 Base-Backbone interact. energy: -0.323 local terms energy: -270.511122 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -68.516 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -792.571170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.571170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.499919 (E_RNA) where: Base-Base interactions energy: -543.992 where: short stacking energy: -240.622 Base-Backbone interact. energy: -2.160 local terms energy: -248.348354 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -735.194946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.194946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.611718 (E_RNA) where: Base-Base interactions energy: -502.530 where: short stacking energy: -209.537 Base-Backbone interact. energy: -0.052 local terms energy: -234.029246 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -742.883991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.883991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.315417 (E_RNA) where: Base-Base interactions energy: -528.322 where: short stacking energy: -229.779 Base-Backbone interact. energy: -0.048 local terms energy: -215.945782 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -66.371 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -714.672854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.672854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.221952 (E_RNA) where: Base-Base interactions energy: -497.917 where: short stacking energy: -195.094 Base-Backbone interact. energy: -1.519 local terms energy: -216.785670 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 1.549 (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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -710.546818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.546818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.290505 (E_RNA) where: Base-Base interactions energy: -488.033 where: short stacking energy: -201.962 Base-Backbone interact. energy: -0.568 local terms energy: -222.689400 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -62.616 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: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -678.789242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.789242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.489181 (E_RNA) where: Base-Base interactions energy: -481.309 where: short stacking energy: -204.231 Base-Backbone interact. energy: -0.239 local terms energy: -198.941463 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -669.689427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.689427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.307419 (E_RNA) where: Base-Base interactions energy: -471.769 where: short stacking energy: -200.186 Base-Backbone interact. energy: -0.370 local terms energy: -201.168294 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -54.883 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -619.579919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.579919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.943841 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.927 local terms energy: -190.556577 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -852.555224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.555224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.217515 (E_RNA) where: Base-Base interactions energy: -586.598 where: short stacking energy: -258.733 Base-Backbone interact. energy: -1.311 local terms energy: -267.308270 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -801.815921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.815921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.544708 (E_RNA) where: Base-Base interactions energy: -549.481 where: short stacking energy: -246.868 Base-Backbone interact. energy: -0.959 local terms energy: -253.104852 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -74.481 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -801.450172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.450172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.268811 (E_RNA) where: Base-Base interactions energy: -557.579 where: short stacking energy: -237.963 Base-Backbone interact. energy: -0.134 local terms energy: -245.554959 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -72.336 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -736.199688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.199688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.302812 (E_RNA) where: Base-Base interactions energy: -502.333 where: short stacking energy: -215.228 Base-Backbone interact. energy: -0.875 local terms energy: -234.095377 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -55.055 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -770.957124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.957124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.571370 (E_RNA) where: Base-Base interactions energy: -514.889 where: short stacking energy: -237.101 Base-Backbone interact. energy: -0.105 local terms energy: -257.577430 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -74.302 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -720.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.467509 (E_RNA) where: Base-Base interactions energy: -496.916 where: short stacking energy: -212.447 Base-Backbone interact. energy: -0.094 local terms energy: -224.457738 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -67.658 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: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -681.965848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.965848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.320821 (E_RNA) where: Base-Base interactions energy: -464.688 where: short stacking energy: -191.979 Base-Backbone interact. energy: 0.997 local terms energy: -220.629358 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -677.920662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.626049 (E_RNA) where: Base-Base interactions energy: -470.651 where: short stacking energy: -195.970 Base-Backbone interact. energy: 0.191 local terms energy: -209.165798 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -643.984270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.984270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.472548 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -175.593 Base-Backbone interact. energy: -1.313 local terms energy: -202.366125 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -599.789487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747861 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -168.684 Base-Backbone interact. energy: 1.090 local terms energy: -187.109750 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 1.958 (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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -845.154354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.154354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.801863 (E_RNA) where: Base-Base interactions energy: -582.250 where: short stacking energy: -245.241 Base-Backbone interact. energy: -0.268 local terms energy: -265.283564 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -816.823210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.823210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.254519 (E_RNA) where: Base-Base interactions energy: -560.433 where: short stacking energy: -257.520 Base-Backbone interact. energy: -0.120 local terms energy: -256.701487 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -78.847 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -799.500002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.500002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.570934 (E_RNA) where: Base-Base interactions energy: -545.288 where: short stacking energy: -238.190 Base-Backbone interact. energy: -0.654 local terms energy: -255.629108 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -68.149 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -792.914092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.914092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.120316 (E_RNA) where: Base-Base interactions energy: -547.158 where: short stacking energy: -254.883 Base-Backbone interact. energy: -0.169 local terms energy: -247.793021 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -721.712772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.712772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.613783 (E_RNA) where: Base-Base interactions energy: -499.332 where: short stacking energy: -206.162 Base-Backbone interact. energy: 0.032 local terms energy: -224.313981 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -729.610267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.610267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.700158 (E_RNA) where: Base-Base interactions energy: -495.730 where: short stacking energy: -207.325 Base-Backbone interact. energy: -0.835 local terms energy: -234.135017 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -56.181 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: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -676.655366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.655366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.187419 (E_RNA) where: Base-Base interactions energy: -459.295 where: short stacking energy: -192.189 Base-Backbone interact. energy: 2.411 local terms energy: -220.303097 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -666.948077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.948077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.616719 (E_RNA) where: Base-Base interactions energy: -453.163 where: short stacking energy: -191.010 Base-Backbone interact. energy: -0.194 local terms energy: -214.259163 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -53.541 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -648.083972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.083972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.899494 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -174.719 Base-Backbone interact. energy: -1.200 local terms energy: -205.300007 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -591.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753382 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.805 local terms energy: -182.101789 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -820.692795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.692795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.095757 (E_RNA) where: Base-Base interactions energy: -552.127 where: short stacking energy: -239.518 Base-Backbone interact. energy: -0.113 local terms energy: -268.855751 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -78.758 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -828.098863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.098863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.155366 (E_RNA) where: Base-Base interactions energy: -577.637 where: short stacking energy: -260.045 Base-Backbone interact. energy: -0.649 local terms energy: -252.869686 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -77.024 Dist. restrs. and SS energy: 3.057 (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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -804.384206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.384206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.705133 (E_RNA) where: Base-Base interactions energy: -551.410 where: short stacking energy: -238.824 Base-Backbone interact. energy: -0.364 local terms energy: -254.931579 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -73.473 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -769.260155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.260155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.370229 (E_RNA) where: Base-Base interactions energy: -529.553 where: short stacking energy: -224.961 Base-Backbone interact. energy: -0.405 local terms energy: -241.412719 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -723.968073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.968073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.319869 (E_RNA) where: Base-Base interactions energy: -497.289 where: short stacking energy: -200.041 Base-Backbone interact. energy: -0.185 local terms energy: -227.845985 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -713.762977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.762977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.092138 (E_RNA) where: Base-Base interactions energy: -507.969 where: short stacking energy: -195.160 Base-Backbone interact. energy: 0.708 local terms energy: -206.830816 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -677.248209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.248209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.462108 (E_RNA) where: Base-Base interactions energy: -469.059 where: short stacking energy: -196.722 Base-Backbone interact. energy: -0.236 local terms energy: -210.166601 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -680.456986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.456986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.638688 (E_RNA) where: Base-Base interactions energy: -466.030 where: short stacking energy: -199.077 Base-Backbone interact. energy: 3.125 local terms energy: -218.733740 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -622.186832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.186832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658314 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.863 local terms energy: -199.629852 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -41.807 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -621.858220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.858220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.642349 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -187.172 Base-Backbone interact. energy: -0.174 local terms energy: -185.030579 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.784 (S_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: 101 Temperature: 0.900000 Total energy: -817.015172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.015172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.509034 (E_RNA) where: Base-Base interactions energy: -539.609 where: short stacking energy: -244.562 Base-Backbone interact. energy: 0.016 local terms energy: -277.916162 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -73.098 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -824.213452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.213452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.838254 (E_RNA) where: Base-Base interactions energy: -578.260 where: short stacking energy: -240.529 Base-Backbone interact. energy: -0.405 local terms energy: -248.173341 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -801.509284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.758484 (E_RNA) where: Base-Base interactions energy: -554.699 where: short stacking energy: -250.855 Base-Backbone interact. energy: 0.333 local terms energy: -249.392265 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -72.495 Dist. restrs. and SS energy: 2.249 (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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -777.929594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.929594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.029031 (E_RNA) where: Base-Base interactions energy: -547.491 where: short stacking energy: -225.935 Base-Backbone interact. energy: 0.089 local terms energy: -231.626462 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -64.819 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: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -726.609386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.609386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.469295 (E_RNA) where: Base-Base interactions energy: -492.132 where: short stacking energy: -203.770 Base-Backbone interact. energy: -0.167 local terms energy: -235.170292 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -691.110773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.110773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.865046 (E_RNA) where: Base-Base interactions energy: -467.310 where: short stacking energy: -182.675 Base-Backbone interact. energy: -0.362 local terms energy: -225.193106 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -707.097470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.097470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.942013 (E_RNA) where: Base-Base interactions energy: -486.734 where: short stacking energy: -192.563 Base-Backbone interact. energy: 0.684 local terms energy: -221.892250 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -52.532 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -650.835070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.835070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.337992 (E_RNA) where: Base-Base interactions energy: -462.409 where: short stacking energy: -201.877 Base-Backbone interact. energy: -0.033 local terms energy: -188.895990 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -618.311054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.311054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.854169 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -170.094 Base-Backbone interact. energy: 0.255 local terms energy: -196.129454 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -631.499607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.499607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.125184 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.306 local terms energy: -213.052877 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -837.026779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.026779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.920480 (E_RNA) where: Base-Base interactions energy: -572.082 where: short stacking energy: -240.432 Base-Backbone interact. energy: -0.089 local terms energy: -267.748983 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -803.402064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.402064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.958716 (E_RNA) where: Base-Base interactions energy: -541.280 where: short stacking energy: -254.404 Base-Backbone interact. energy: -0.172 local terms energy: -262.507239 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -783.183911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.183911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.622821 (E_RNA) where: Base-Base interactions energy: -545.651 where: short stacking energy: -231.906 Base-Backbone interact. energy: -0.359 local terms energy: -239.613099 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -784.916354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.916354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.431698 (E_RNA) where: Base-Base interactions energy: -551.299 where: short stacking energy: -234.497 Base-Backbone interact. energy: -1.803 local terms energy: -235.329995 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -73.649 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -714.334066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.334066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.230586 (E_RNA) where: Base-Base interactions energy: -503.533 where: short stacking energy: -212.387 Base-Backbone interact. energy: -0.165 local terms energy: -211.532545 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -752.271294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.271294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.195843 (E_RNA) where: Base-Base interactions energy: -521.801 where: short stacking energy: -233.571 Base-Backbone interact. energy: -0.092 local terms energy: -231.303244 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 0.925 (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: 102 Temperature: 1.200000 Total energy: -688.804843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.804843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.306187 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -200.941 Base-Backbone interact. energy: -0.111 local terms energy: -202.031504 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.552 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -651.929809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.929809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.084589 (E_RNA) where: Base-Base interactions energy: -459.431 where: short stacking energy: -190.815 Base-Backbone interact. energy: -0.486 local terms energy: -193.167882 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -625.516287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.516287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.871812 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.464 local terms energy: -187.496847 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -42.171 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -619.143890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.143890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.005815 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -174.266 Base-Backbone interact. energy: 0.158 local terms energy: -188.025268 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 2.862 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -848.944505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.944505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.743338 (E_RNA) where: Base-Base interactions energy: -583.637 where: short stacking energy: -241.202 Base-Backbone interact. energy: 1.664 local terms energy: -268.769713 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -72.414 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -792.338173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.338173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.285194 (E_RNA) where: Base-Base interactions energy: -535.113 where: short stacking energy: -234.797 Base-Backbone interact. energy: -0.365 local terms energy: -258.807433 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -781.634970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.634970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.673650 (E_RNA) where: Base-Base interactions energy: -541.544 where: short stacking energy: -219.059 Base-Backbone interact. energy: -0.097 local terms energy: -242.032440 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -783.811414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.811414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.777983 (E_RNA) where: Base-Base interactions energy: -539.926 where: short stacking energy: -218.433 Base-Backbone interact. energy: -0.035 local terms energy: -245.816366 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -69.988 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -716.702523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.702523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.370509 (E_RNA) where: Base-Base interactions energy: -510.046 where: short stacking energy: -207.378 Base-Backbone interact. energy: -0.957 local terms energy: -208.367906 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 2.668 (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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -749.294151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.294151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.700906 (E_RNA) where: Base-Base interactions energy: -511.751 where: short stacking energy: -218.768 Base-Backbone interact. energy: -0.277 local terms energy: -238.673517 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -69.599 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -682.008374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.008374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.702060 (E_RNA) where: Base-Base interactions energy: -481.192 where: short stacking energy: -183.729 Base-Backbone interact. energy: 0.768 local terms energy: -202.277328 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -43.984 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -684.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.813127 (E_RNA) where: Base-Base interactions energy: -478.398 where: short stacking energy: -191.200 Base-Backbone interact. energy: 2.117 local terms energy: -209.531913 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -50.622 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -619.217472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.217472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.747074 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.950 local terms energy: -184.789380 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -40.361 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -584.849886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.849886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973014 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.559 local terms energy: -158.130059 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -842.741988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.741988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.180205 (E_RNA) where: Base-Base interactions energy: -585.137 where: short stacking energy: -245.962 Base-Backbone interact. energy: -1.254 local terms energy: -257.789405 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -71.814 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -806.126943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.126943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.636322 (E_RNA) where: Base-Base interactions energy: -553.549 where: short stacking energy: -231.751 Base-Backbone interact. energy: -1.025 local terms energy: -254.062763 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -73.005 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -798.478632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.478632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.538290 (E_RNA) where: Base-Base interactions energy: -553.071 where: short stacking energy: -240.082 Base-Backbone interact. energy: -0.178 local terms energy: -247.289727 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -71.000 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -782.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.327329 (E_RNA) where: Base-Base interactions energy: -552.014 where: short stacking energy: -236.692 Base-Backbone interact. energy: 0.673 local terms energy: -232.985777 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -731.015013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.015013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.677577 (E_RNA) where: Base-Base interactions energy: -507.875 where: short stacking energy: -216.950 Base-Backbone interact. energy: -0.244 local terms energy: -223.558607 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -52.913 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -721.651119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.651119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.827731 (E_RNA) where: Base-Base interactions energy: -508.071 where: short stacking energy: -201.473 Base-Backbone interact. energy: -0.694 local terms energy: -214.062980 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -683.693921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.693921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.289815 (E_RNA) where: Base-Base interactions energy: -467.739 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.463 local terms energy: -216.088104 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.374 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -684.128975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.128975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.078123 (E_RNA) where: Base-Base interactions energy: -474.626 where: short stacking energy: -200.405 Base-Backbone interact. energy: 0.150 local terms energy: -210.602802 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -622.062866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.062866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.585471 (E_RNA) where: Base-Base interactions energy: -446.709 where: short stacking energy: -178.012 Base-Backbone interact. energy: 4.623 local terms energy: -183.498811 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -616.006471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.006471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.891410 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -176.098 Base-Backbone interact. energy: 1.255 local terms energy: -186.383397 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -838.470353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.470353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.824648 (E_RNA) where: Base-Base interactions energy: -568.593 where: short stacking energy: -231.295 Base-Backbone interact. energy: -1.860 local terms energy: -269.371465 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -805.355438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.355438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.558458 (E_RNA) where: Base-Base interactions energy: -555.519 where: short stacking energy: -241.544 Base-Backbone interact. energy: 0.616 local terms energy: -251.656146 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -800.509562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.509562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.883273 (E_RNA) where: Base-Base interactions energy: -540.969 where: short stacking energy: -232.651 Base-Backbone interact. energy: -0.657 local terms energy: -260.257205 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -72.908 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -774.576634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.576634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.727623 (E_RNA) where: Base-Base interactions energy: -523.437 where: short stacking energy: -231.637 Base-Backbone interact. energy: 0.229 local terms energy: -252.520393 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -69.132 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -735.273580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.273580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.278017 (E_RNA) where: Base-Base interactions energy: -508.502 where: short stacking energy: -212.683 Base-Backbone interact. energy: -0.641 local terms energy: -227.135360 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -55.864 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -719.973658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.973658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.726908 (E_RNA) where: Base-Base interactions energy: -495.861 where: short stacking energy: -218.071 Base-Backbone interact. energy: 3.901 local terms energy: -229.766102 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -60.633 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -705.742132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.742132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.272635 (E_RNA) where: Base-Base interactions energy: -483.475 where: short stacking energy: -214.881 Base-Backbone interact. energy: 1.304 local terms energy: -224.101620 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -681.583150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.583150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.118658 (E_RNA) where: Base-Base interactions energy: -487.502 where: short stacking energy: -208.161 Base-Backbone interact. energy: -0.470 local terms energy: -195.146494 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -626.433530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.433530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.240201 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.642 local terms energy: -203.737134 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -611.538092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.538092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405938 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.766 local terms energy: -186.086967 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -44.269 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -828.542186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.542186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.104519 (E_RNA) where: Base-Base interactions energy: -579.629 where: short stacking energy: -243.960 Base-Backbone interact. energy: -0.710 local terms energy: -249.765497 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -58.322 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -827.996961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.996961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.798636 (E_RNA) where: Base-Base interactions energy: -571.346 where: short stacking energy: -243.479 Base-Backbone interact. energy: -0.406 local terms energy: -258.046957 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -790.216913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.216913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.767000 (E_RNA) where: Base-Base interactions energy: -534.305 where: short stacking energy: -239.168 Base-Backbone interact. energy: -1.036 local terms energy: -256.425869 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -798.686392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.686392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.152927 (E_RNA) where: Base-Base interactions energy: -539.789 where: short stacking energy: -235.892 Base-Backbone interact. energy: -0.394 local terms energy: -259.970108 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -71.927 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -733.679797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.679797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.482235 (E_RNA) where: Base-Base interactions energy: -511.825 where: short stacking energy: -207.479 Base-Backbone interact. energy: -0.323 local terms energy: -222.334098 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: 0.802 (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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -724.039758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.039758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.023203 (E_RNA) where: Base-Base interactions energy: -512.742 where: short stacking energy: -216.028 Base-Backbone interact. energy: 0.775 local terms energy: -213.055970 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -56.354 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -655.245299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.245299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.181543 (E_RNA) where: Base-Base interactions energy: -442.578 where: short stacking energy: -177.776 Base-Backbone interact. energy: 0.505 local terms energy: -214.108594 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -699.924889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.924889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.287619 (E_RNA) where: Base-Base interactions energy: -490.192 where: short stacking energy: -194.597 Base-Backbone interact. energy: -0.249 local terms energy: -209.846061 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -632.332409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.332409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.364779 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -178.212 Base-Backbone interact. energy: -0.904 local terms energy: -203.562691 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -51.708 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -592.786319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.310621 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -160.501 Base-Backbone interact. energy: 0.728 local terms energy: -181.346608 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -826.920539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.920539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.221690 (E_RNA) where: Base-Base interactions energy: -584.198 where: short stacking energy: -248.622 Base-Backbone interact. energy: -0.212 local terms energy: -244.810821 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -61.640 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -815.878542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.878542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.531565 (E_RNA) where: Base-Base interactions energy: -577.745 where: short stacking energy: -234.278 Base-Backbone interact. energy: -0.269 local terms energy: -241.518160 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -789.031101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.031101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.074111 (E_RNA) where: Base-Base interactions energy: -540.830 where: short stacking energy: -229.681 Base-Backbone interact. energy: -0.537 local terms energy: -250.706438 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -74.259 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -786.121856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.121856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.526675 (E_RNA) where: Base-Base interactions energy: -553.815 where: short stacking energy: -236.916 Base-Backbone interact. energy: -0.083 local terms energy: -233.628844 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 1.405 (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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -727.121012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.121012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.394478 (E_RNA) where: Base-Base interactions energy: -497.354 where: short stacking energy: -204.731 Base-Backbone interact. energy: -0.782 local terms energy: -230.258712 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -734.115155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.115155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.371938 (E_RNA) where: Base-Base interactions energy: -489.511 where: short stacking energy: -212.260 Base-Backbone interact. energy: -1.835 local terms energy: -244.026042 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -680.577427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.577427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.995709 (E_RNA) where: Base-Base interactions energy: -484.484 where: short stacking energy: -187.819 Base-Backbone interact. energy: -0.146 local terms energy: -196.366070 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -662.259711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.259711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.052457 (E_RNA) where: Base-Base interactions energy: -461.193 where: short stacking energy: -184.804 Base-Backbone interact. energy: 1.196 local terms energy: -204.054691 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -55.365 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -643.532565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.532565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.649009 (E_RNA) where: Base-Base interactions energy: -459.309 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.673 local terms energy: -183.666288 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -619.938668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.938668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.259609 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.408 local terms energy: -187.640525 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -54.534 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -822.586972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.586972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.170689 (E_RNA) where: Base-Base interactions energy: -570.631 where: short stacking energy: -240.404 Base-Backbone interact. energy: -0.739 local terms energy: -252.800362 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -831.879790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.879790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.803078 (E_RNA) where: Base-Base interactions energy: -576.853 where: short stacking energy: -238.784 Base-Backbone interact. energy: -0.408 local terms energy: -256.542614 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -785.587917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.249142 (E_RNA) where: Base-Base interactions energy: -529.262 where: short stacking energy: -217.588 Base-Backbone interact. energy: -0.813 local terms energy: -258.173962 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -776.955215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.955215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.678500 (E_RNA) where: Base-Base interactions energy: -532.050 where: short stacking energy: -232.286 Base-Backbone interact. energy: -0.215 local terms energy: -246.413415 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -67.147 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -750.693611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.693611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.052998 (E_RNA) where: Base-Base interactions energy: -505.106 where: short stacking energy: -206.752 Base-Backbone interact. energy: 0.789 local terms energy: -246.735784 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -717.846898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.846898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.146591 (E_RNA) where: Base-Base interactions energy: -494.803 where: short stacking energy: -211.698 Base-Backbone interact. energy: -0.381 local terms energy: -224.962887 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -65.131 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -725.552256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.552256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.635894 (E_RNA) where: Base-Base interactions energy: -501.592 where: short stacking energy: -226.345 Base-Backbone interact. energy: -0.058 local terms energy: -225.986210 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -68.327 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -672.324154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.324154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.455511 (E_RNA) where: Base-Base interactions energy: -477.596 where: short stacking energy: -193.389 Base-Backbone interact. energy: 2.208 local terms energy: -198.067411 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -47.053 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -664.271130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.271130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.709070 (E_RNA) where: Base-Base interactions energy: -463.033 where: short stacking energy: -189.717 Base-Backbone interact. energy: -0.814 local terms energy: -200.861513 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -611.727342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.727342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.267263 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -162.724 Base-Backbone interact. energy: 0.142 local terms energy: -181.874494 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -837.016752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.016752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.563470 (E_RNA) where: Base-Base interactions energy: -573.341 where: short stacking energy: -243.950 Base-Backbone interact. energy: -0.562 local terms energy: -263.660568 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -842.322764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.322764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.229129 (E_RNA) where: Base-Base interactions energy: -581.419 where: short stacking energy: -237.730 Base-Backbone interact. energy: 0.130 local terms energy: -261.939624 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -781.395930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.395930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.464173 (E_RNA) where: Base-Base interactions energy: -536.771 where: short stacking energy: -231.751 Base-Backbone interact. energy: -0.049 local terms energy: -248.643403 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -764.876720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.876720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.704514 (E_RNA) where: Base-Base interactions energy: -526.958 where: short stacking energy: -227.559 Base-Backbone interact. energy: -1.182 local terms energy: -237.564811 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -766.344650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.344650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.015663 (E_RNA) where: Base-Base interactions energy: -520.732 where: short stacking energy: -227.542 Base-Backbone interact. energy: -0.164 local terms energy: -248.119160 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -68.823 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -698.339443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.339443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.463410 (E_RNA) where: Base-Base interactions energy: -482.316 where: short stacking energy: -221.607 Base-Backbone interact. energy: -1.447 local terms energy: -217.700139 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -706.294054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.294054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.913305 (E_RNA) where: Base-Base interactions energy: -470.833 where: short stacking energy: -196.730 Base-Backbone interact. energy: 0.532 local terms energy: -236.612780 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -58.736 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -656.273345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.273345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.768534 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -161.532 Base-Backbone interact. energy: 0.212 local terms energy: -207.735623 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -663.473568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.473568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.522437 (E_RNA) where: Base-Base interactions energy: -484.207 where: short stacking energy: -197.973 Base-Backbone interact. energy: 0.153 local terms energy: -182.468047 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 3.049 (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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -619.840322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.840322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.175106 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -185.330 Base-Backbone interact. energy: -0.591 local terms energy: -199.853256 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -867.400932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.400932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.564403 (E_RNA) where: Base-Base interactions energy: -603.673 where: short stacking energy: -257.236 Base-Backbone interact. energy: -0.530 local terms energy: -265.360915 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -809.432565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.432565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.029191 (E_RNA) where: Base-Base interactions energy: -546.703 where: short stacking energy: -224.666 Base-Backbone interact. energy: -0.176 local terms energy: -264.150301 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -67.741 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -809.083032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.083032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.969757 (E_RNA) where: Base-Base interactions energy: -565.283 where: short stacking energy: -234.003 Base-Backbone interact. energy: 0.088 local terms energy: -246.775458 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -768.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.199043 (E_RNA) where: Base-Base interactions energy: -526.100 where: short stacking energy: -219.410 Base-Backbone interact. energy: -0.819 local terms energy: -242.280020 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -747.106708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.106708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.991438 (E_RNA) where: Base-Base interactions energy: -533.526 where: short stacking energy: -225.906 Base-Backbone interact. energy: 0.267 local terms energy: -215.733267 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -711.655788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.655788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.790567 (E_RNA) where: Base-Base interactions energy: -493.719 where: short stacking energy: -189.054 Base-Backbone interact. energy: -0.630 local terms energy: -218.441696 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -55.161 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -705.086906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.086906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.210372 (E_RNA) where: Base-Base interactions energy: -495.469 where: short stacking energy: -204.216 Base-Backbone interact. energy: -0.411 local terms energy: -211.330641 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -658.383374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.383374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.131330 (E_RNA) where: Base-Base interactions energy: -454.531 where: short stacking energy: -189.141 Base-Backbone interact. energy: 0.344 local terms energy: -204.943789 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -678.306658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.306658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.297498 (E_RNA) where: Base-Base interactions energy: -464.379 where: short stacking energy: -199.464 Base-Backbone interact. energy: -1.094 local terms energy: -214.824173 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -69.531 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -619.114458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.114458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.123456 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -167.851 Base-Backbone interact. energy: 2.033 local terms energy: -197.356637 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -51.792 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -868.395722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.395722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.177244 (E_RNA) where: Base-Base interactions energy: -613.215 where: short stacking energy: -260.862 Base-Backbone interact. energy: -0.678 local terms energy: -255.283582 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -791.093194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.093194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.305383 (E_RNA) where: Base-Base interactions energy: -543.550 where: short stacking energy: -233.657 Base-Backbone interact. energy: -0.321 local terms energy: -250.434848 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -71.735 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -789.079554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.079554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.145826 (E_RNA) where: Base-Base interactions energy: -528.638 where: short stacking energy: -234.413 Base-Backbone interact. energy: -0.076 local terms energy: -261.431924 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -72.601 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -795.751611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.751611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.052935 (E_RNA) where: Base-Base interactions energy: -541.644 where: short stacking energy: -235.157 Base-Backbone interact. energy: -0.804 local terms energy: -254.604620 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -70.802 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -753.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.251688 (E_RNA) where: Base-Base interactions energy: -513.888 where: short stacking energy: -209.126 Base-Backbone interact. energy: -0.928 local terms energy: -239.435286 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -717.729182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.729182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.143864 (E_RNA) where: Base-Base interactions energy: -502.914 where: short stacking energy: -217.899 Base-Backbone interact. energy: 0.440 local terms energy: -216.669556 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -59.294 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -712.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.737287 (E_RNA) where: Base-Base interactions energy: -483.894 where: short stacking energy: -201.142 Base-Backbone interact. energy: -0.966 local terms energy: -228.877847 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -57.012 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -669.297424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.297424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.177418 (E_RNA) where: Base-Base interactions energy: -474.209 where: short stacking energy: -189.835 Base-Backbone interact. energy: 0.177 local terms energy: -197.145115 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 1.880 (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: 111 Temperature: 1.300000 Total energy: -634.135467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.135467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.577060 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.912 local terms energy: -194.048449 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -591.438312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517728 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.903 local terms energy: -169.447770 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -863.318367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.318367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.128069 (E_RNA) where: Base-Base interactions energy: -594.514 where: short stacking energy: -262.054 Base-Backbone interact. energy: -0.827 local terms energy: -269.787113 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -806.078937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.078937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.098170 (E_RNA) where: Base-Base interactions energy: -549.681 where: short stacking energy: -234.014 Base-Backbone interact. energy: -0.287 local terms energy: -258.129856 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -796.356845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.356845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.109058 (E_RNA) where: Base-Base interactions energy: -549.280 where: short stacking energy: -243.448 Base-Backbone interact. energy: -0.102 local terms energy: -248.726594 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -74.151 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -771.193735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.193735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.365861 (E_RNA) where: Base-Base interactions energy: -537.164 where: short stacking energy: -227.609 Base-Backbone interact. energy: -0.776 local terms energy: -235.425519 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -765.843400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.843400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.826651 (E_RNA) where: Base-Base interactions energy: -526.231 where: short stacking energy: -213.757 Base-Backbone interact. energy: -0.187 local terms energy: -240.408828 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -58.539 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -732.363209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.363209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.393909 (E_RNA) where: Base-Base interactions energy: -487.122 where: short stacking energy: -203.840 Base-Backbone interact. energy: 2.576 local terms energy: -249.847329 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -709.749144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.749144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.900812 (E_RNA) where: Base-Base interactions energy: -474.095 where: short stacking energy: -210.526 Base-Backbone interact. energy: -0.852 local terms energy: -236.953607 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -674.895847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.895847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.850817 (E_RNA) where: Base-Base interactions energy: -474.304 where: short stacking energy: -188.112 Base-Backbone interact. energy: -0.662 local terms energy: -200.885238 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -619.964103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.964103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.705606 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -182.670 Base-Backbone interact. energy: 1.243 local terms energy: -199.440413 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -584.047270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.369154 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.580 local terms energy: -178.576860 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -866.899591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.899591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.295539 (E_RNA) where: Base-Base interactions energy: -605.216 where: short stacking energy: -248.791 Base-Backbone interact. energy: -0.342 local terms energy: -262.738007 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -73.713 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -799.827715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.827715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.664237 (E_RNA) where: Base-Base interactions energy: -550.096 where: short stacking energy: -248.403 Base-Backbone interact. energy: -0.208 local terms energy: -251.360024 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -793.758689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.758689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.300069 (E_RNA) where: Base-Base interactions energy: -539.536 where: short stacking energy: -239.291 Base-Backbone interact. energy: -0.382 local terms energy: -255.381742 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -777.007312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.007312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.169380 (E_RNA) where: Base-Base interactions energy: -526.517 where: short stacking energy: -221.218 Base-Backbone interact. energy: -0.537 local terms energy: -252.115571 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -757.818332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.818332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.022510 (E_RNA) where: Base-Base interactions energy: -530.176 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.586 local terms energy: -228.260547 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -60.696 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -709.954047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.954047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.567395 (E_RNA) where: Base-Base interactions energy: -494.664 where: short stacking energy: -208.632 Base-Backbone interact. energy: 0.628 local terms energy: -218.531480 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -62.058 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -675.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.054867 (E_RNA) where: Base-Base interactions energy: -465.341 where: short stacking energy: -178.754 Base-Backbone interact. energy: -0.626 local terms energy: -212.088071 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -626.730975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.730975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.505892 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.899 local terms energy: -207.094492 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -45.818 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -604.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695937 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -179.853 Base-Backbone interact. energy: 1.518 local terms energy: -185.672717 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -622.875839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.875839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.950005 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.734 local terms energy: -197.494009 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -839.786168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.786168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.864256 (E_RNA) where: Base-Base interactions energy: -568.671 where: short stacking energy: -242.399 Base-Backbone interact. energy: -0.404 local terms energy: -272.788794 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -820.848206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.848206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.897693 (E_RNA) where: Base-Base interactions energy: -563.738 where: short stacking energy: -245.796 Base-Backbone interact. energy: -0.222 local terms energy: -257.937268 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -786.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.345189 (E_RNA) where: Base-Base interactions energy: -532.394 where: short stacking energy: -227.401 Base-Backbone interact. energy: -0.232 local terms energy: -254.718499 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -773.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.475026 (E_RNA) where: Base-Base interactions energy: -529.712 where: short stacking energy: -223.559 Base-Backbone interact. energy: 1.092 local terms energy: -247.855172 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: 2.667 (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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -728.272950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.272950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.265818 (E_RNA) where: Base-Base interactions energy: -506.041 where: short stacking energy: -217.614 Base-Backbone interact. energy: 1.958 local terms energy: -226.182680 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -62.728 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -724.059731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.059731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.666614 (E_RNA) where: Base-Base interactions energy: -498.454 where: short stacking energy: -199.559 Base-Backbone interact. energy: 0.858 local terms energy: -227.071302 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -712.637111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.637111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.721141 (E_RNA) where: Base-Base interactions energy: -494.716 where: short stacking energy: -207.964 Base-Backbone interact. energy: -0.928 local terms energy: -219.077346 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -60.750 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -606.562871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825283 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -150.308 Base-Backbone interact. energy: -1.400 local terms energy: -196.788486 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -632.043413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.043413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.583086 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -190.958 Base-Backbone interact. energy: 1.740 local terms energy: -194.545362 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -52.907 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -598.449120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.449120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459906 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -169.763 Base-Backbone interact. energy: 0.599 local terms energy: -165.837680 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -846.520874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.520874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.679888 (E_RNA) where: Base-Base interactions energy: -586.570 where: short stacking energy: -260.009 Base-Backbone interact. energy: -0.384 local terms energy: -261.726190 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -784.957918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.957918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.067570 (E_RNA) where: Base-Base interactions energy: -554.091 where: short stacking energy: -224.778 Base-Backbone interact. energy: -0.424 local terms energy: -231.552193 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -776.375849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.375849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.319376 (E_RNA) where: Base-Base interactions energy: -520.382 where: short stacking energy: -219.122 Base-Backbone interact. energy: -1.990 local terms energy: -254.947046 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -64.972 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -766.973794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.973794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.264152 (E_RNA) where: Base-Base interactions energy: -532.005 where: short stacking energy: -221.862 Base-Backbone interact. energy: -0.729 local terms energy: -235.530348 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 1.290 (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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -736.407739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.407739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.233118 (E_RNA) where: Base-Base interactions energy: -510.449 where: short stacking energy: -224.461 Base-Backbone interact. energy: -0.590 local terms energy: -227.193657 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -734.995974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.995974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382798 (E_RNA) where: Base-Base interactions energy: -502.334 where: short stacking energy: -224.537 Base-Backbone interact. energy: 0.293 local terms energy: -233.341490 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -690.278066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.278066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.888414 (E_RNA) where: Base-Base interactions energy: -482.337 where: short stacking energy: -195.283 Base-Backbone interact. energy: 0.031 local terms energy: -209.582417 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -648.239626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.239626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.602784 (E_RNA) where: Base-Base interactions energy: -454.825 where: short stacking energy: -182.896 Base-Backbone interact. energy: -1.152 local terms energy: -192.626071 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -613.773397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.773397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.158513 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.252 local terms energy: -194.802436 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -45.067 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -646.566272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.566272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.458452 (E_RNA) where: Base-Base interactions energy: -448.136 where: short stacking energy: -185.260 Base-Backbone interact. energy: -1.552 local terms energy: -197.771206 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -825.558454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.558454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.231260 (E_RNA) where: Base-Base interactions energy: -569.195 where: short stacking energy: -243.008 Base-Backbone interact. energy: -0.408 local terms energy: -257.628184 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -808.963533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.963533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.559461 (E_RNA) where: Base-Base interactions energy: -567.740 where: short stacking energy: -246.919 Base-Backbone interact. energy: -0.724 local terms energy: -241.095225 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -69.533 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -787.307899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.307899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.227401 (E_RNA) where: Base-Base interactions energy: -559.940 where: short stacking energy: -233.597 Base-Backbone interact. energy: -0.373 local terms energy: -227.913769 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -765.459026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.459026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.104956 (E_RNA) where: Base-Base interactions energy: -525.000 where: short stacking energy: -227.408 Base-Backbone interact. energy: -0.152 local terms energy: -240.952057 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -64.048 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -743.383289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.383289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.690138 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -200.089 Base-Backbone interact. energy: -1.633 local terms energy: -231.534865 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -719.185517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.185517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.505277 (E_RNA) where: Base-Base interactions energy: -490.285 where: short stacking energy: -205.586 Base-Backbone interact. energy: -0.793 local terms energy: -228.427194 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -684.223711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.223711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.822837 (E_RNA) where: Base-Base interactions energy: -467.413 where: short stacking energy: -186.930 Base-Backbone interact. energy: -0.404 local terms energy: -218.006056 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -660.566150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.566150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.665394 (E_RNA) where: Base-Base interactions energy: -454.802 where: short stacking energy: -197.905 Base-Backbone interact. energy: -0.298 local terms energy: -206.565254 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -58.309 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -650.691805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.691805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.023326 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -184.159 Base-Backbone interact. energy: -0.586 local terms energy: -209.409548 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -619.951057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.951057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.225574 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.454 local terms energy: -194.012871 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -832.688334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.688334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.777041 (E_RNA) where: Base-Base interactions energy: -563.550 where: short stacking energy: -244.651 Base-Backbone interact. energy: -0.270 local terms energy: -269.956557 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -65.553 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -794.532656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.532656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.720569 (E_RNA) where: Base-Base interactions energy: -553.443 where: short stacking energy: -216.922 Base-Backbone interact. energy: 0.658 local terms energy: -241.935683 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -784.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.595218 (E_RNA) where: Base-Base interactions energy: -547.067 where: short stacking energy: -224.609 Base-Backbone interact. energy: -0.904 local terms energy: -236.624500 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -767.940015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.940015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.073840 (E_RNA) where: Base-Base interactions energy: -527.663 where: short stacking energy: -235.851 Base-Backbone interact. energy: -0.194 local terms energy: -241.217121 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 1.134 (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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -735.854038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.854038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.824796 (E_RNA) where: Base-Base interactions energy: -500.809 where: short stacking energy: -216.507 Base-Backbone interact. energy: -1.036 local terms energy: -234.979344 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -61.647 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -760.292960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.292960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.560223 (E_RNA) where: Base-Base interactions energy: -513.417 where: short stacking energy: -221.475 Base-Backbone interact. energy: 0.259 local terms energy: -247.402375 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -684.218931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.218931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.765517 (E_RNA) where: Base-Base interactions energy: -484.162 where: short stacking energy: -201.588 Base-Backbone interact. energy: -0.095 local terms energy: -200.509259 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -52.144 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -656.827426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.827426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.941054 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.514 local terms energy: -221.826893 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -54.472 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -641.271354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.271354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.339177 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -181.747 Base-Backbone interact. energy: -0.211 local terms energy: -197.917475 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -622.535971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.535971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.289059 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -165.342 Base-Backbone interact. energy: -3.078 local terms energy: -187.306878 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -44.094 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -827.017712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.017712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.532112 (E_RNA) where: Base-Base interactions energy: -570.809 where: short stacking energy: -239.280 Base-Backbone interact. energy: -2.083 local terms energy: -255.639272 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -67.965 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -803.644253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.644253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.230136 (E_RNA) where: Base-Base interactions energy: -568.051 where: short stacking energy: -235.824 Base-Backbone interact. energy: -1.258 local terms energy: -234.921338 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -789.260776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.260776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.791372 (E_RNA) where: Base-Base interactions energy: -542.089 where: short stacking energy: -223.515 Base-Backbone interact. energy: -0.396 local terms energy: -247.307322 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -776.824956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.824956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.936405 (E_RNA) where: Base-Base interactions energy: -527.054 where: short stacking energy: -243.105 Base-Backbone interact. energy: -0.432 local terms energy: -251.449810 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -732.091898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.091898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.643883 (E_RNA) where: Base-Base interactions energy: -506.266 where: short stacking energy: -220.474 Base-Backbone interact. energy: 0.937 local terms energy: -228.314690 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -63.301 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -729.925044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.925044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.468309 (E_RNA) where: Base-Base interactions energy: -490.814 where: short stacking energy: -200.600 Base-Backbone interact. energy: -0.314 local terms energy: -240.339898 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -63.249 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -673.094384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.094384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.260098 (E_RNA) where: Base-Base interactions energy: -470.790 where: short stacking energy: -187.364 Base-Backbone interact. energy: -0.423 local terms energy: -204.047103 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -56.583 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -671.207645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.207645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.519834 (E_RNA) where: Base-Base interactions energy: -450.397 where: short stacking energy: -194.811 Base-Backbone interact. energy: -0.672 local terms energy: -222.450553 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -666.956189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.956189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.403247 (E_RNA) where: Base-Base interactions energy: -476.558 where: short stacking energy: -191.681 Base-Backbone interact. energy: -0.682 local terms energy: -190.162987 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -649.530298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.530298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.770043 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -182.216 Base-Backbone interact. energy: 0.001 local terms energy: -207.955492 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -50.150 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -833.219726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.219726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.583235 (E_RNA) where: Base-Base interactions energy: -591.245 where: short stacking energy: -242.158 Base-Backbone interact. energy: -1.239 local terms energy: -242.098576 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -820.024776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.024776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.033763 (E_RNA) where: Base-Base interactions energy: -567.611 where: short stacking energy: -254.769 Base-Backbone interact. energy: -0.452 local terms energy: -252.971016 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 1.009 (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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -806.713485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.713485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.537181 (E_RNA) where: Base-Base interactions energy: -540.730 where: short stacking energy: -240.320 Base-Backbone interact. energy: -0.085 local terms energy: -266.721499 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -757.758966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.758966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.674969 (E_RNA) where: Base-Base interactions energy: -513.994 where: short stacking energy: -236.209 Base-Backbone interact. energy: 0.101 local terms energy: -245.781440 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -69.357 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -726.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.203587 (E_RNA) where: Base-Base interactions energy: -502.814 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.335 local terms energy: -224.053965 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -717.460960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.460960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.092497 (E_RNA) where: Base-Base interactions energy: -503.613 where: short stacking energy: -210.505 Base-Backbone interact. energy: -0.034 local terms energy: -215.445170 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -62.306 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -675.071144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.071144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.738495 (E_RNA) where: Base-Base interactions energy: -459.222 where: short stacking energy: -187.043 Base-Backbone interact. energy: 0.632 local terms energy: -217.147849 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -52.430 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -666.663052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.663052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.472475 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -180.498 Base-Backbone interact. energy: -0.716 local terms energy: -223.601216 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -59.377 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -668.053002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.053002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.495452 (E_RNA) where: Base-Base interactions energy: -470.517 where: short stacking energy: -198.506 Base-Backbone interact. energy: -1.006 local terms energy: -196.972542 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -639.657043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.657043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.119769 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.809 local terms energy: -201.801511 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -837.275016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.275016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.080954 (E_RNA) where: Base-Base interactions energy: -582.022 where: short stacking energy: -261.940 Base-Backbone interact. energy: -2.066 local terms energy: -254.992779 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -70.441 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: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -816.038356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.038356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.720380 (E_RNA) where: Base-Base interactions energy: -557.374 where: short stacking energy: -232.917 Base-Backbone interact. energy: -1.153 local terms energy: -262.193224 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -71.735 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -789.275763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.275763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.615873 (E_RNA) where: Base-Base interactions energy: -523.044 where: short stacking energy: -227.469 Base-Backbone interact. energy: -1.372 local terms energy: -265.200057 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -762.520676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.520676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.581241 (E_RNA) where: Base-Base interactions energy: -528.325 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.123 local terms energy: -236.133909 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -62.032 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: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -733.973606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.973606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.055695 (E_RNA) where: Base-Base interactions energy: -513.625 where: short stacking energy: -213.497 Base-Backbone interact. energy: -0.692 local terms energy: -220.738515 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -54.770 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -740.970660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.970660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.482798 (E_RNA) where: Base-Base interactions energy: -509.574 where: short stacking energy: -216.653 Base-Backbone interact. energy: 1.201 local terms energy: -233.109190 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -667.554269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.554269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.492266 (E_RNA) where: Base-Base interactions energy: -451.622 where: short stacking energy: -191.000 Base-Backbone interact. energy: -1.032 local terms energy: -215.838148 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -50.501 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -662.594138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.594138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.521939 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -185.098 Base-Backbone interact. energy: -0.313 local terms energy: -220.119712 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 2.928 (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: 120 Temperature: 1.300000 Total energy: -688.325547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.325547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.190732 (E_RNA) where: Base-Base interactions energy: -479.219 where: short stacking energy: -203.716 Base-Backbone interact. energy: -0.418 local terms energy: -210.552948 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -595.063934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373832 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.870 local terms energy: -161.716269 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -832.630100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.630100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.749272 (E_RNA) where: Base-Base interactions energy: -568.210 where: short stacking energy: -247.330 Base-Backbone interact. energy: -0.395 local terms energy: -265.144344 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -791.065344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.065344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.177871 (E_RNA) where: Base-Base interactions energy: -546.947 where: short stacking energy: -232.103 Base-Backbone interact. energy: -2.148 local terms energy: -242.083570 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -67.389 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -795.239624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.239624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.039144 (E_RNA) where: Base-Base interactions energy: -531.538 where: short stacking energy: -238.062 Base-Backbone interact. energy: -0.309 local terms energy: -265.191445 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -76.697 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -770.094593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.094593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.965647 (E_RNA) where: Base-Base interactions energy: -533.906 where: short stacking energy: -238.506 Base-Backbone interact. energy: -1.461 local terms energy: -236.598234 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -66.950 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -755.848648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.848648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.487306 (E_RNA) where: Base-Base interactions energy: -508.140 where: short stacking energy: -209.397 Base-Backbone interact. energy: -0.630 local terms energy: -247.716652 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -66.000 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: 121 Temperature: 1.150000 Total energy: -723.750720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.750720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.535724 (E_RNA) where: Base-Base interactions energy: -516.010 where: short stacking energy: -220.997 Base-Backbone interact. energy: 0.397 local terms energy: -208.922538 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -674.204433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.204433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.400087 (E_RNA) where: Base-Base interactions energy: -471.128 where: short stacking energy: -194.222 Base-Backbone interact. energy: 2.143 local terms energy: -206.415503 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -656.096768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.096768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.565208 (E_RNA) where: Base-Base interactions energy: -454.933 where: short stacking energy: -177.660 Base-Backbone interact. energy: -1.367 local terms energy: -202.265420 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -639.616273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.616273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.115631 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -180.008 Base-Backbone interact. energy: -1.079 local terms energy: -200.657593 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -52.382 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: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -606.089616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931385 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.539 local terms energy: -193.115710 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -833.653046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.653046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.797616 (E_RNA) where: Base-Base interactions energy: -571.483 where: short stacking energy: -247.208 Base-Backbone interact. energy: -0.443 local terms energy: -262.871715 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -71.826 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -815.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.619529 (E_RNA) where: Base-Base interactions energy: -569.484 where: short stacking energy: -234.070 Base-Backbone interact. energy: 0.343 local terms energy: -246.478505 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -774.759681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.759681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.497903 (E_RNA) where: Base-Base interactions energy: -515.012 where: short stacking energy: -215.703 Base-Backbone interact. energy: -0.139 local terms energy: -261.346917 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -776.876014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.876014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.471699 (E_RNA) where: Base-Base interactions energy: -522.196 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.223 local terms energy: -256.052566 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -70.476 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -757.511438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.511438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.055782 (E_RNA) where: Base-Base interactions energy: -528.330 where: short stacking energy: -227.502 Base-Backbone interact. energy: -0.147 local terms energy: -229.578982 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -724.532055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.532055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.473894 (E_RNA) where: Base-Base interactions energy: -502.224 where: short stacking energy: -205.503 Base-Backbone interact. energy: -0.566 local terms energy: -222.683148 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -66.753 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -697.158183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.158183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.903908 (E_RNA) where: Base-Base interactions energy: -492.334 where: short stacking energy: -187.862 Base-Backbone interact. energy: 1.390 local terms energy: -209.960366 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -669.770391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.770391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.185117 (E_RNA) where: Base-Base interactions energy: -470.917 where: short stacking energy: -185.877 Base-Backbone interact. energy: -0.678 local terms energy: -198.589502 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -47.361 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -633.084455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.084455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.913208 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -175.788 Base-Backbone interact. energy: -0.315 local terms energy: -198.504864 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -613.974066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.974066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.830290 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -165.760 Base-Backbone interact. energy: 1.140 local terms energy: -193.129268 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -823.167705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.167705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.877366 (E_RNA) where: Base-Base interactions energy: -569.913 where: short stacking energy: -237.794 Base-Backbone interact. energy: 0.109 local terms energy: -255.073732 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -800.614891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.614891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.700862 (E_RNA) where: Base-Base interactions energy: -565.673 where: short stacking energy: -230.964 Base-Backbone interact. energy: 1.259 local terms energy: -238.286799 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -804.694437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.694437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.337586 (E_RNA) where: Base-Base interactions energy: -561.840 where: short stacking energy: -250.501 Base-Backbone interact. energy: -0.625 local terms energy: -243.872874 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -75.310 Dist. restrs. and SS energy: 1.643 (S_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: 123 Temperature: 1.050000 Total energy: -757.390497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.390497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.657363 (E_RNA) where: Base-Base interactions energy: -512.586 where: short stacking energy: -212.973 Base-Backbone interact. energy: -0.130 local terms energy: -244.942039 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -732.067473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.067473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.324743 (E_RNA) where: Base-Base interactions energy: -513.565 where: short stacking energy: -215.696 Base-Backbone interact. energy: -0.463 local terms energy: -220.297277 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -727.571674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.571674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.858323 (E_RNA) where: Base-Base interactions energy: -496.884 where: short stacking energy: -191.044 Base-Backbone interact. energy: -1.215 local terms energy: -229.758910 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -695.141334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.141334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.295343 (E_RNA) where: Base-Base interactions energy: -476.002 where: short stacking energy: -213.784 Base-Backbone interact. energy: -0.441 local terms energy: -219.852378 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -658.284612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.284612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.173399 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -190.196 Base-Backbone interact. energy: -0.318 local terms energy: -214.916686 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -640.935950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.882096 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -184.388 Base-Backbone interact. energy: -0.764 local terms energy: -207.307874 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -630.938566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.938566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.457241 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -184.482 Base-Backbone interact. energy: -3.420 local terms energy: -193.736399 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -832.899800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.899800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.691431 (E_RNA) where: Base-Base interactions energy: -584.517 where: short stacking energy: -248.823 Base-Backbone interact. energy: -0.736 local terms energy: -249.437938 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: 1.792 (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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -815.441968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.441968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.473239 (E_RNA) where: Base-Base interactions energy: -550.479 where: short stacking energy: -244.311 Base-Backbone interact. energy: -0.419 local terms energy: -265.576035 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -74.469 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -813.999843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.999843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.573830 (E_RNA) where: Base-Base interactions energy: -560.509 where: short stacking energy: -240.808 Base-Backbone interact. energy: -0.021 local terms energy: -255.043691 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -76.562 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -778.006774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.006774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.464611 (E_RNA) where: Base-Base interactions energy: -528.188 where: short stacking energy: -232.802 Base-Backbone interact. energy: -1.528 local terms energy: -248.748564 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -749.943570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.943570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.207731 (E_RNA) where: Base-Base interactions energy: -517.395 where: short stacking energy: -223.480 Base-Backbone interact. energy: -1.688 local terms energy: -231.124780 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -747.639417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.639417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.316916 (E_RNA) where: Base-Base interactions energy: -512.012 where: short stacking energy: -225.439 Base-Backbone interact. energy: -1.039 local terms energy: -236.266143 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -65.682 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -718.057244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.057244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.672808 (E_RNA) where: Base-Base interactions energy: -485.428 where: short stacking energy: -214.236 Base-Backbone interact. energy: 0.054 local terms energy: -234.298739 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -64.029 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: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -658.909739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.909739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.612301 (E_RNA) where: Base-Base interactions energy: -450.807 where: short stacking energy: -192.614 Base-Backbone interact. energy: -1.430 local terms energy: -207.375872 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -650.693198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.693198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.293829 (E_RNA) where: Base-Base interactions energy: -459.931 where: short stacking energy: -188.354 Base-Backbone interact. energy: -0.937 local terms energy: -191.426687 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -637.933060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.933060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.897258 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -178.238 Base-Backbone interact. energy: -0.057 local terms energy: -203.655209 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -47.154 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -814.942020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.942020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.713650 (E_RNA) where: Base-Base interactions energy: -569.733 where: short stacking energy: -244.459 Base-Backbone interact. energy: 2.788 local terms energy: -251.768990 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -835.239616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.239616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.323117 (E_RNA) where: Base-Base interactions energy: -569.162 where: short stacking energy: -259.873 Base-Backbone interact. energy: -0.871 local terms energy: -267.290476 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -784.270249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.270249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.435040 (E_RNA) where: Base-Base interactions energy: -542.715 where: short stacking energy: -239.728 Base-Backbone interact. energy: -0.617 local terms energy: -242.102958 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -63.132 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -743.023906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.023906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.172088 (E_RNA) where: Base-Base interactions energy: -520.950 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.555 local terms energy: -221.667028 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -747.184593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.184593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.774852 (E_RNA) where: Base-Base interactions energy: -518.657 where: short stacking energy: -222.352 Base-Backbone interact. energy: -0.877 local terms energy: -228.240838 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -722.528788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.528788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.646266 (E_RNA) where: Base-Base interactions energy: -477.431 where: short stacking energy: -217.252 Base-Backbone interact. energy: -0.297 local terms energy: -247.918359 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -710.211517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.211517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.311072 (E_RNA) where: Base-Base interactions energy: -500.341 where: short stacking energy: -223.985 Base-Backbone interact. energy: -0.149 local terms energy: -212.821372 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -68.416 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -657.633899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.633899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.639053 (E_RNA) where: Base-Base interactions energy: -453.130 where: short stacking energy: -197.564 Base-Backbone interact. energy: -0.140 local terms energy: -205.369899 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -651.335682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.335682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.227314 (E_RNA) where: Base-Base interactions energy: -456.803 where: short stacking energy: -193.254 Base-Backbone interact. energy: 4.617 local terms energy: -202.040896 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -57.606 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -637.998358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.998358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.469967 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.437 local terms energy: -199.294446 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -49.118 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -832.839086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.839086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.327398 (E_RNA) where: Base-Base interactions energy: -581.213 where: short stacking energy: -237.257 Base-Backbone interact. energy: -0.136 local terms energy: -252.978509 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -813.788644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.788644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.934197 (E_RNA) where: Base-Base interactions energy: -556.209 where: short stacking energy: -233.293 Base-Backbone interact. energy: -0.113 local terms energy: -259.611825 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -775.627775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.627775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.123859 (E_RNA) where: Base-Base interactions energy: -525.582 where: short stacking energy: -238.384 Base-Backbone interact. energy: -0.935 local terms energy: -250.606558 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -758.786620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.786620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.129329 (E_RNA) where: Base-Base interactions energy: -519.972 where: short stacking energy: -205.514 Base-Backbone interact. energy: -1.152 local terms energy: -238.004791 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -761.256442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.256442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.650895 (E_RNA) where: Base-Base interactions energy: -530.046 where: short stacking energy: -213.735 Base-Backbone interact. energy: -0.775 local terms energy: -230.829496 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -63.913 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -746.149573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.149573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.047368 (E_RNA) where: Base-Base interactions energy: -517.990 where: short stacking energy: -225.834 Base-Backbone interact. energy: 0.569 local terms energy: -229.626501 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -64.192 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -706.344008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.344008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.780616 (E_RNA) where: Base-Base interactions energy: -479.083 where: short stacking energy: -198.744 Base-Backbone interact. energy: -0.617 local terms energy: -229.080976 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -60.907 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -651.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.218046 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -185.470 Base-Backbone interact. energy: 0.316 local terms energy: -215.693763 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -642.773941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.773941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.331811 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -159.656 Base-Backbone interact. energy: 0.697 local terms energy: -198.821200 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -624.222996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.222996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.077130 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -187.196 Base-Backbone interact. energy: 3.388 local terms energy: -187.912449 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -848.648248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.648248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.002282 (E_RNA) where: Base-Base interactions energy: -585.847 where: short stacking energy: -249.267 Base-Backbone interact. energy: -1.477 local terms energy: -263.678912 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -75.444 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -800.372771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.372771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.995205 (E_RNA) where: Base-Base interactions energy: -548.742 where: short stacking energy: -239.395 Base-Backbone interact. energy: 0.389 local terms energy: -254.642633 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -67.059 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: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -785.905535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.905535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.499271 (E_RNA) where: Base-Base interactions energy: -525.693 where: short stacking energy: -254.277 Base-Backbone interact. energy: 0.009 local terms energy: -261.815332 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -76.412 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -761.380686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.380686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.744869 (E_RNA) where: Base-Base interactions energy: -550.254 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.652 local terms energy: -210.838316 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -741.556020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.556020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.900718 (E_RNA) where: Base-Base interactions energy: -516.279 where: short stacking energy: -228.723 Base-Backbone interact. energy: 1.654 local terms energy: -229.275673 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 2.345 (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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -731.428271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.428271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.299199 (E_RNA) where: Base-Base interactions energy: -488.360 where: short stacking energy: -212.920 Base-Backbone interact. energy: -0.137 local terms energy: -246.802090 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -697.672084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.672084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.464010 (E_RNA) where: Base-Base interactions energy: -469.535 where: short stacking energy: -191.118 Base-Backbone interact. energy: -0.149 local terms energy: -231.779989 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -63.027 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -661.263903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.263903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.004538 (E_RNA) where: Base-Base interactions energy: -467.318 where: short stacking energy: -192.451 Base-Backbone interact. energy: -0.632 local terms energy: -194.054127 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -615.634035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.281839 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -169.318 Base-Backbone interact. energy: -1.123 local terms energy: -188.264487 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 2.648 (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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -625.484045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.484045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.401255 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.406 local terms energy: -186.407620 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -842.985957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.985957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.388779 (E_RNA) where: Base-Base interactions energy: -572.612 where: short stacking energy: -246.161 Base-Backbone interact. energy: -0.122 local terms energy: -271.654220 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -803.438197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.650864 (E_RNA) where: Base-Base interactions energy: -535.974 where: short stacking energy: -235.669 Base-Backbone interact. energy: 0.839 local terms energy: -270.515880 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -73.903 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -792.202023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.202023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.424557 (E_RNA) where: Base-Base interactions energy: -552.941 where: short stacking energy: -231.875 Base-Backbone interact. energy: -0.478 local terms energy: -239.005432 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -761.722681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.722681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.373731 (E_RNA) where: Base-Base interactions energy: -526.924 where: short stacking energy: -230.080 Base-Backbone interact. energy: -0.571 local terms energy: -236.878726 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -737.629648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.629648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.798444 (E_RNA) where: Base-Base interactions energy: -509.697 where: short stacking energy: -218.040 Base-Backbone interact. energy: 0.055 local terms energy: -228.156201 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -729.993869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.993869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.215274 (E_RNA) where: Base-Base interactions energy: -508.695 where: short stacking energy: -226.703 Base-Backbone interact. energy: 0.758 local terms energy: -227.278049 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -704.617539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.617539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.749519 (E_RNA) where: Base-Base interactions energy: -486.685 where: short stacking energy: -215.464 Base-Backbone interact. energy: -0.808 local terms energy: -220.257287 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -63.838 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -691.518238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.518238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.390459 (E_RNA) where: Base-Base interactions energy: -464.629 where: short stacking energy: -194.747 Base-Backbone interact. energy: 0.047 local terms energy: -227.808233 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -53.596 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -652.164565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.164565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.945961 (E_RNA) where: Base-Base interactions energy: -448.647 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.667 local terms energy: -203.632238 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -610.045590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.045590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.421791 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -163.702 Base-Backbone interact. energy: 1.693 local terms energy: -200.265746 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -824.082859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.007070 (E_RNA) where: Base-Base interactions energy: -576.080 where: short stacking energy: -259.318 Base-Backbone interact. energy: 0.159 local terms energy: -250.086345 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -73.534 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -810.182021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.182021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.595678 (E_RNA) where: Base-Base interactions energy: -569.298 where: short stacking energy: -228.440 Base-Backbone interact. energy: -0.516 local terms energy: -241.782153 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -800.506550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.506550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.209547 (E_RNA) where: Base-Base interactions energy: -551.246 where: short stacking energy: -239.065 Base-Backbone interact. energy: -0.241 local terms energy: -249.722332 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -767.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.584277 (E_RNA) where: Base-Base interactions energy: -521.059 where: short stacking energy: -216.703 Base-Backbone interact. energy: -0.790 local terms energy: -245.735048 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -755.168145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.168145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.820981 (E_RNA) where: Base-Base interactions energy: -511.600 where: short stacking energy: -212.179 Base-Backbone interact. energy: 0.088 local terms energy: -244.309346 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -69.518 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -721.408429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.408429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.815364 (E_RNA) where: Base-Base interactions energy: -484.638 where: short stacking energy: -213.129 Base-Backbone interact. energy: -1.091 local terms energy: -239.085982 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -731.923746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.923746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.853330 (E_RNA) where: Base-Base interactions energy: -513.152 where: short stacking energy: -206.003 Base-Backbone interact. energy: -0.363 local terms energy: -220.338149 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -655.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.638058 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -170.007 Base-Backbone interact. energy: 0.865 local terms energy: -225.146297 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -645.026420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.026420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.215002 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -183.538 Base-Backbone interact. energy: -1.167 local terms energy: -200.318445 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.244 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -601.532417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.957764 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -174.816 Base-Backbone interact. energy: 0.601 local terms energy: -205.251151 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 7.425 (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: 130 Temperature: 0.900000 Total energy: -820.507863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.507863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.836734 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -237.196 Base-Backbone interact. energy: -0.328 local terms energy: -243.029798 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -63.069 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -819.233919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.233919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.079196 (E_RNA) where: Base-Base interactions energy: -565.364 where: short stacking energy: -253.372 Base-Backbone interact. energy: 0.186 local terms energy: -255.901091 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 1.845 (S_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: 130 Temperature: 1.000000 Total energy: -795.451015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.451015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.653656 (E_RNA) where: Base-Base interactions energy: -544.910 where: short stacking energy: -217.548 Base-Backbone interact. energy: -0.118 local terms energy: -250.625839 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -769.350433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.350433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.796124 (E_RNA) where: Base-Base interactions energy: -531.483 where: short stacking energy: -251.945 Base-Backbone interact. energy: 0.055 local terms energy: -239.368485 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -75.965 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -741.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.440846 (E_RNA) where: Base-Base interactions energy: -502.501 where: short stacking energy: -211.783 Base-Backbone interact. energy: -0.255 local terms energy: -240.684575 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -65.098 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -730.083016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.083016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.370797 (E_RNA) where: Base-Base interactions energy: -508.468 where: short stacking energy: -220.139 Base-Backbone interact. energy: -1.742 local terms energy: -221.161334 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -64.769 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -731.688050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.688050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.294961 (E_RNA) where: Base-Base interactions energy: -507.877 where: short stacking energy: -182.914 Base-Backbone interact. energy: -1.016 local terms energy: -224.402785 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -667.514452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.514452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.574153 (E_RNA) where: Base-Base interactions energy: -468.602 where: short stacking energy: -189.755 Base-Backbone interact. energy: 3.971 local terms energy: -204.942400 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -644.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.860588 (E_RNA) where: Base-Base interactions energy: -455.738 where: short stacking energy: -183.649 Base-Backbone interact. energy: -2.338 local terms energy: -187.784035 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -43.758 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -604.877070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.190749 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -171.937 Base-Backbone interact. energy: 1.213 local terms energy: -193.642338 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -802.469177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.469177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.335755 (E_RNA) where: Base-Base interactions energy: -553.513 where: short stacking energy: -228.991 Base-Backbone interact. energy: -0.476 local terms energy: -250.346376 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -823.989524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.989524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.862799 (E_RNA) where: Base-Base interactions energy: -566.911 where: short stacking energy: -245.216 Base-Backbone interact. energy: -1.137 local terms energy: -258.814055 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -77.487 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -793.436803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.436803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.064861 (E_RNA) where: Base-Base interactions energy: -559.255 where: short stacking energy: -221.454 Base-Backbone interact. energy: -0.488 local terms energy: -234.322260 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -759.161402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.161402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.219490 (E_RNA) where: Base-Base interactions energy: -517.276 where: short stacking energy: -229.550 Base-Backbone interact. energy: -0.582 local terms energy: -242.360653 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -750.507664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.507664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.563887 (E_RNA) where: Base-Base interactions energy: -518.265 where: short stacking energy: -223.052 Base-Backbone interact. energy: 4.499 local terms energy: -238.797917 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -733.245829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.245829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.498618 (E_RNA) where: Base-Base interactions energy: -520.910 where: short stacking energy: -220.153 Base-Backbone interact. energy: -0.785 local terms energy: -213.803945 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -705.865026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.865026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.179398 (E_RNA) where: Base-Base interactions energy: -483.262 where: short stacking energy: -201.435 Base-Backbone interact. energy: -1.078 local terms energy: -223.839930 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -654.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.909262 (E_RNA) where: Base-Base interactions energy: -454.210 where: short stacking energy: -185.855 Base-Backbone interact. energy: -0.093 local terms energy: -201.606801 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -661.873180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.873180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.193540 (E_RNA) where: Base-Base interactions energy: -461.626 where: short stacking energy: -195.367 Base-Backbone interact. energy: -0.776 local terms energy: -201.790669 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 2.320 (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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -601.928141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262740 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.643 local terms energy: -204.047774 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -833.643067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.643067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.982414 (E_RNA) where: Base-Base interactions energy: -573.069 where: short stacking energy: -242.669 Base-Backbone interact. energy: -0.300 local terms energy: -261.612927 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -819.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.333201 (E_RNA) where: Base-Base interactions energy: -562.188 where: short stacking energy: -244.881 Base-Backbone interact. energy: 1.210 local terms energy: -259.355303 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -68.015 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -792.548617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.548617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.702772 (E_RNA) where: Base-Base interactions energy: -538.991 where: short stacking energy: -238.740 Base-Backbone interact. energy: -0.783 local terms energy: -252.929333 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -780.774252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.774252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.263525 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -227.087 Base-Backbone interact. energy: -1.632 local terms energy: -250.409956 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -737.809979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.809979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.716092 (E_RNA) where: Base-Base interactions energy: -505.578 where: short stacking energy: -220.226 Base-Backbone interact. energy: -0.130 local terms energy: -234.008819 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -710.162472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.162472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.864042 (E_RNA) where: Base-Base interactions energy: -472.807 where: short stacking energy: -197.806 Base-Backbone interact. energy: 1.014 local terms energy: -241.071330 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -703.008548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.008548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.398618 (E_RNA) where: Base-Base interactions energy: -490.007 where: short stacking energy: -202.691 Base-Backbone interact. energy: -0.650 local terms energy: -216.741143 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -641.585036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.585036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.978912 (E_RNA) where: Base-Base interactions energy: -454.770 where: short stacking energy: -183.886 Base-Backbone interact. energy: -1.613 local terms energy: -185.595641 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -38.896 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: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -641.086403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.304458 (E_RNA) where: Base-Base interactions energy: -461.393 where: short stacking energy: -187.581 Base-Backbone interact. energy: 0.146 local terms energy: -182.057302 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -619.413905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.413905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.413175 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -178.671 Base-Backbone interact. energy: -0.456 local terms energy: -202.019922 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -54.235 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -828.084199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.084199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.883804 (E_RNA) where: Base-Base interactions energy: -561.222 where: short stacking energy: -237.881 Base-Backbone interact. energy: -0.225 local terms energy: -267.436934 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -73.871 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -802.540030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.540030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.748542 (E_RNA) where: Base-Base interactions energy: -553.649 where: short stacking energy: -250.043 Base-Backbone interact. energy: -0.888 local terms energy: -249.210994 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -69.104 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -801.054103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.054103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.994798 (E_RNA) where: Base-Base interactions energy: -545.618 where: short stacking energy: -243.064 Base-Backbone interact. energy: 0.974 local terms energy: -257.350620 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -75.422 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -778.299724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.299724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.346324 (E_RNA) where: Base-Base interactions energy: -522.583 where: short stacking energy: -224.282 Base-Backbone interact. energy: -0.719 local terms energy: -256.043996 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -71.802 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -725.973277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.973277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.385774 (E_RNA) where: Base-Base interactions energy: -500.078 where: short stacking energy: -221.403 Base-Backbone interact. energy: -0.354 local terms energy: -226.953141 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -720.498475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.498475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.285883 (E_RNA) where: Base-Base interactions energy: -490.764 where: short stacking energy: -201.642 Base-Backbone interact. energy: -0.142 local terms energy: -230.379367 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -707.517982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.517982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.005108 (E_RNA) where: Base-Base interactions energy: -496.446 where: short stacking energy: -196.160 Base-Backbone interact. energy: -2.495 local terms energy: -209.063858 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -685.817648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.817648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.675321 (E_RNA) where: Base-Base interactions energy: -485.544 where: short stacking energy: -187.120 Base-Backbone interact. energy: 0.249 local terms energy: -203.380373 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 2.858 (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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -631.159520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.159520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.674465 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -169.689 Base-Backbone interact. energy: 0.409 local terms energy: -187.734432 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -52.327 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -601.312908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029804 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -158.200 Base-Backbone interact. energy: -1.603 local terms energy: -187.095226 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -828.788947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.788947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.258792 (E_RNA) where: Base-Base interactions energy: -561.992 where: short stacking energy: -266.413 Base-Backbone interact. energy: -0.296 local terms energy: -266.970519 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -75.923 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -830.441644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.441644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.982048 (E_RNA) where: Base-Base interactions energy: -569.211 where: short stacking energy: -246.628 Base-Backbone interact. energy: -0.221 local terms energy: -263.550487 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 2.540 (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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -791.506246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.506246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.570480 (E_RNA) where: Base-Base interactions energy: -533.083 where: short stacking energy: -237.466 Base-Backbone interact. energy: -0.334 local terms energy: -260.152802 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -806.010176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.010176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.265081 (E_RNA) where: Base-Base interactions energy: -549.660 where: short stacking energy: -246.945 Base-Backbone interact. energy: -0.122 local terms energy: -256.483478 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -77.498 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -731.860252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.860252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.677425 (E_RNA) where: Base-Base interactions energy: -493.572 where: short stacking energy: -222.058 Base-Backbone interact. energy: -0.185 local terms energy: -238.920332 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -702.617044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.617044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.856324 (E_RNA) where: Base-Base interactions energy: -492.632 where: short stacking energy: -203.077 Base-Backbone interact. energy: -0.212 local terms energy: -211.012563 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -703.260579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.260579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.728991 (E_RNA) where: Base-Base interactions energy: -467.570 where: short stacking energy: -210.529 Base-Backbone interact. energy: 0.517 local terms energy: -239.676266 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -674.130334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.130334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.068903 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -200.214 Base-Backbone interact. energy: -0.565 local terms energy: -222.476638 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -646.465306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.465306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.907372 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -185.123 Base-Backbone interact. energy: -0.533 local terms energy: -203.639808 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -595.368394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898038 (E_RNA) where: Base-Base interactions energy: -420.263 where: short stacking energy: -177.336 Base-Backbone interact. energy: -0.236 local terms energy: -177.398779 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 2.530 (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: 135 Temperature: 0.900000 Total energy: -819.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.268928 (E_RNA) where: Base-Base interactions energy: -576.483 where: short stacking energy: -252.057 Base-Backbone interact. energy: -0.780 local terms energy: -244.006470 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -72.342 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -829.030748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.924410 (E_RNA) where: Base-Base interactions energy: -582.602 where: short stacking energy: -253.277 Base-Backbone interact. energy: 0.402 local terms energy: -248.724642 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -815.142678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.142678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.248919 (E_RNA) where: Base-Base interactions energy: -553.615 where: short stacking energy: -248.107 Base-Backbone interact. energy: -1.261 local terms energy: -261.373002 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -67.921 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -735.884096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.884096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.826937 (E_RNA) where: Base-Base interactions energy: -491.766 where: short stacking energy: -212.225 Base-Backbone interact. energy: -1.700 local terms energy: -244.360232 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 1.943 (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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -745.698466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.698466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.198465 (E_RNA) where: Base-Base interactions energy: -510.508 where: short stacking energy: -213.339 Base-Backbone interact. energy: 0.067 local terms energy: -235.757564 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -70.734 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -733.790812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.790812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.739201 (E_RNA) where: Base-Base interactions energy: -499.878 where: short stacking energy: -221.490 Base-Backbone interact. energy: 0.303 local terms energy: -235.164280 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -66.915 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: 135 Temperature: 1.200000 Total energy: -668.053178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.053178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.821347 (E_RNA) where: Base-Base interactions energy: -465.705 where: short stacking energy: -186.293 Base-Backbone interact. energy: -0.487 local terms energy: -203.629416 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -681.449382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.449382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.753828 (E_RNA) where: Base-Base interactions energy: -482.044 where: short stacking energy: -200.313 Base-Backbone interact. energy: 0.773 local terms energy: -202.483176 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -640.731735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.731735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.727620 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -178.844 Base-Backbone interact. energy: -0.352 local terms energy: -205.964335 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -616.746188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.746188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.271248 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -187.077 Base-Backbone interact. energy: -0.508 local terms energy: -178.058829 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -829.152999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.152999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.160694 (E_RNA) where: Base-Base interactions energy: -574.445 where: short stacking energy: -253.978 Base-Backbone interact. energy: -0.045 local terms energy: -256.670630 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -828.948050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.948050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.098216 (E_RNA) where: Base-Base interactions energy: -576.258 where: short stacking energy: -255.506 Base-Backbone interact. energy: -0.185 local terms energy: -253.655349 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -73.069 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -822.897445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.897445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.993095 (E_RNA) where: Base-Base interactions energy: -560.707 where: short stacking energy: -242.022 Base-Backbone interact. energy: 0.589 local terms energy: -263.875682 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -71.003 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -748.814551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.814551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.559948 (E_RNA) where: Base-Base interactions energy: -506.248 where: short stacking energy: -217.273 Base-Backbone interact. energy: -0.710 local terms energy: -244.602494 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -67.689 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -749.211899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.211899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.718957 (E_RNA) where: Base-Base interactions energy: -494.489 where: short stacking energy: -222.474 Base-Backbone interact. energy: -0.622 local terms energy: -254.607445 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -62.677 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -722.750197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.750197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.978354 (E_RNA) where: Base-Base interactions energy: -512.914 where: short stacking energy: -206.809 Base-Backbone interact. energy: -0.473 local terms energy: -211.591236 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -50.338 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -692.800596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.800596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.520802 (E_RNA) where: Base-Base interactions energy: -473.335 where: short stacking energy: -204.839 Base-Backbone interact. energy: 0.291 local terms energy: -222.476409 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -55.365 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -663.486556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.486556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.621667 (E_RNA) where: Base-Base interactions energy: -453.709 where: short stacking energy: -186.720 Base-Backbone interact. energy: -1.436 local terms energy: -209.476492 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -51.723 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -652.379455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.379455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.243057 (E_RNA) where: Base-Base interactions energy: -452.583 where: short stacking energy: -197.920 Base-Backbone interact. energy: -0.275 local terms energy: -202.385563 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -64.040 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -626.595337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.595337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.758708 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -178.746 Base-Backbone interact. energy: -0.632 local terms energy: -203.875812 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -51.937 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -826.709017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.709017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.737248 (E_RNA) where: Base-Base interactions energy: -565.416 where: short stacking energy: -250.850 Base-Backbone interact. energy: -1.034 local terms energy: -262.287875 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -836.721171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.721171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.350912 (E_RNA) where: Base-Base interactions energy: -580.656 where: short stacking energy: -250.198 Base-Backbone interact. energy: -0.056 local terms energy: -257.638669 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -73.748 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -793.203925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.452120 (E_RNA) where: Base-Base interactions energy: -546.074 where: short stacking energy: -239.476 Base-Backbone interact. energy: -0.851 local terms energy: -248.527332 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -747.983982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.983982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.482551 (E_RNA) where: Base-Base interactions energy: -530.914 where: short stacking energy: -213.579 Base-Backbone interact. energy: -0.396 local terms energy: -217.171916 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -732.048932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.048932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.797663 (E_RNA) where: Base-Base interactions energy: -488.980 where: short stacking energy: -214.373 Base-Backbone interact. energy: 0.160 local terms energy: -245.977332 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 2.749 (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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -715.988628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.988628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.628645 (E_RNA) where: Base-Base interactions energy: -488.129 where: short stacking energy: -203.459 Base-Backbone interact. energy: -0.430 local terms energy: -230.068884 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -727.410368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.410368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.513588 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -223.107 Base-Backbone interact. energy: -0.583 local terms energy: -229.075628 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -65.201 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -650.176267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.176267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.002396 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -193.277 Base-Backbone interact. energy: -1.852 local terms energy: -211.968625 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 3.826 (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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -639.983781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.983781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.328318 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.794 local terms energy: -207.061170 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -630.407165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.407165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.229170 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -175.303 Base-Backbone interact. energy: -1.986 local terms energy: -196.733823 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -858.253415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.253415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.416396 (E_RNA) where: Base-Base interactions energy: -589.363 where: short stacking energy: -256.501 Base-Backbone interact. energy: -0.033 local terms energy: -270.020272 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -76.129 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -809.157172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.157172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.173025 (E_RNA) where: Base-Base interactions energy: -550.461 where: short stacking energy: -240.878 Base-Backbone interact. energy: -0.186 local terms energy: -259.525460 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -803.180313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.180313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.922866 (E_RNA) where: Base-Base interactions energy: -548.848 where: short stacking energy: -254.602 Base-Backbone interact. energy: 0.061 local terms energy: -256.136509 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -78.883 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -772.816113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.816113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.084550 (E_RNA) where: Base-Base interactions energy: -527.174 where: short stacking energy: -245.308 Base-Backbone interact. energy: -1.495 local terms energy: -246.416054 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 2.268 (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: 138 Temperature: 1.100000 Total energy: -747.893182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.893182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.901836 (E_RNA) where: Base-Base interactions energy: -510.674 where: short stacking energy: -224.759 Base-Backbone interact. energy: -0.587 local terms energy: -239.641275 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -722.616293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.762087 (E_RNA) where: Base-Base interactions energy: -495.477 where: short stacking energy: -207.023 Base-Backbone interact. energy: -0.828 local terms energy: -227.456346 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -58.881 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -717.109647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.109647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.491076 (E_RNA) where: Base-Base interactions energy: -483.050 where: short stacking energy: -220.671 Base-Backbone interact. energy: -0.567 local terms energy: -237.874086 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -69.333 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -657.130609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.130609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.199858 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -184.148 Base-Backbone interact. energy: 1.372 local terms energy: -219.393506 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -654.087265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.087265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.174713 (E_RNA) where: Base-Base interactions energy: -463.555 where: short stacking energy: -188.095 Base-Backbone interact. energy: 0.106 local terms energy: -195.725715 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -634.103208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.103208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.211168 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.766 local terms energy: -194.707446 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -854.991397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.991397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.033747 (E_RNA) where: Base-Base interactions energy: -589.526 where: short stacking energy: -251.718 Base-Backbone interact. energy: -0.011 local terms energy: -267.496422 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -830.098559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.098559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.876856 (E_RNA) where: Base-Base interactions energy: -590.600 where: short stacking energy: -251.179 Base-Backbone interact. energy: 1.852 local terms energy: -242.129277 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -71.818 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -787.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.994401 (E_RNA) where: Base-Base interactions energy: -535.571 where: short stacking energy: -229.879 Base-Backbone interact. energy: -0.518 local terms energy: -252.904891 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -67.245 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: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -755.965203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.965203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.980960 (E_RNA) where: Base-Base interactions energy: -510.271 where: short stacking energy: -220.932 Base-Backbone interact. energy: -0.088 local terms energy: -247.621581 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 2.016 (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: 139 Temperature: 1.100000 Total energy: -746.234942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.234942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.046289 (E_RNA) where: Base-Base interactions energy: -507.587 where: short stacking energy: -223.330 Base-Backbone interact. energy: 0.482 local terms energy: -242.941877 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -726.148790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.148790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.821258 (E_RNA) where: Base-Base interactions energy: -509.369 where: short stacking energy: -214.733 Base-Backbone interact. energy: -0.022 local terms energy: -221.430007 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -692.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.916793 (E_RNA) where: Base-Base interactions energy: -472.580 where: short stacking energy: -186.883 Base-Backbone interact. energy: 1.263 local terms energy: -222.600616 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -690.844682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.844682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.538589 (E_RNA) where: Base-Base interactions energy: -469.048 where: short stacking energy: -200.311 Base-Backbone interact. energy: -0.140 local terms energy: -222.350768 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -55.717 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -645.016678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.016678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.819007 (E_RNA) where: Base-Base interactions energy: -452.556 where: short stacking energy: -191.448 Base-Backbone interact. energy: -0.654 local terms energy: -193.609051 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -636.023828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.023828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.544934 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -198.092 Base-Backbone interact. energy: -0.114 local terms energy: -192.106484 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -840.153818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.153818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.936292 (E_RNA) where: Base-Base interactions energy: -576.395 where: short stacking energy: -250.918 Base-Backbone interact. energy: -0.103 local terms energy: -265.438854 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -815.417131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.417131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.442262 (E_RNA) where: Base-Base interactions energy: -555.958 where: short stacking energy: -244.905 Base-Backbone interact. energy: 0.194 local terms energy: -261.677783 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -76.235 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -795.962918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.962918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.486820 (E_RNA) where: Base-Base interactions energy: -550.680 where: short stacking energy: -246.010 Base-Backbone interact. energy: -0.392 local terms energy: -246.414929 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -68.256 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -763.544845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.544845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.572811 (E_RNA) where: Base-Base interactions energy: -526.208 where: short stacking energy: -209.170 Base-Backbone interact. energy: 0.191 local terms energy: -239.555323 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -736.213631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.213631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.420587 (E_RNA) where: Base-Base interactions energy: -506.384 where: short stacking energy: -207.601 Base-Backbone interact. energy: -1.114 local terms energy: -232.922676 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -726.211999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.211999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.697266 (E_RNA) where: Base-Base interactions energy: -507.874 where: short stacking energy: -225.865 Base-Backbone interact. energy: 1.784 local terms energy: -223.606497 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -693.934533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.934533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.753876 (E_RNA) where: Base-Base interactions energy: -461.999 where: short stacking energy: -190.461 Base-Backbone interact. energy: -1.828 local terms energy: -231.926971 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -688.395502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.395502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.961189 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -183.654 Base-Backbone interact. energy: -0.756 local terms energy: -206.258345 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -51.750 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -656.100931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.100931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.782469 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.939 local terms energy: -213.831064 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -633.880361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.880361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.029356 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.692 local terms energy: -186.247135 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -834.276230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.276230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.891190 (E_RNA) where: Base-Base interactions energy: -577.093 where: short stacking energy: -253.615 Base-Backbone interact. energy: -0.018 local terms energy: -258.780361 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -802.151401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.151401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.321312 (E_RNA) where: Base-Base interactions energy: -542.001 where: short stacking energy: -246.329 Base-Backbone interact. energy: 0.275 local terms energy: -261.595727 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -75.606 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -774.028856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.028856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.680565 (E_RNA) where: Base-Base interactions energy: -548.825 where: short stacking energy: -246.286 Base-Backbone interact. energy: -0.299 local terms energy: -226.557097 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -775.945847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.945847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.065193 (E_RNA) where: Base-Base interactions energy: -537.826 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.317 local terms energy: -238.922461 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -731.326026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.326026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.407220 (E_RNA) where: Base-Base interactions energy: -503.327 where: short stacking energy: -207.373 Base-Backbone interact. energy: -0.647 local terms energy: -230.433438 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -716.360106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.360106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.229926 (E_RNA) where: Base-Base interactions energy: -486.255 where: short stacking energy: -217.107 Base-Backbone interact. energy: -0.868 local terms energy: -232.106804 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -709.533007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.533007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.172401 (E_RNA) where: Base-Base interactions energy: -498.761 where: short stacking energy: -221.858 Base-Backbone interact. energy: 0.050 local terms energy: -211.461618 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -63.075 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -671.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.512459 (E_RNA) where: Base-Base interactions energy: -473.319 where: short stacking energy: -187.233 Base-Backbone interact. energy: -0.491 local terms energy: -199.701854 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -663.204680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.204680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.605868 (E_RNA) where: Base-Base interactions energy: -444.838 where: short stacking energy: -197.545 Base-Backbone interact. energy: -1.385 local terms energy: -218.382397 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -633.637394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.637394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.806368 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -183.626 Base-Backbone interact. energy: -0.711 local terms energy: -201.765343 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -839.450971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.450971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.914829 (E_RNA) where: Base-Base interactions energy: -581.505 where: short stacking energy: -258.717 Base-Backbone interact. energy: -0.070 local terms energy: -259.340305 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -75.746 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -817.923828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.923828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.698098 (E_RNA) where: Base-Base interactions energy: -552.622 where: short stacking energy: -257.760 Base-Backbone interact. energy: 2.832 local terms energy: -269.907990 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -792.905505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.905505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.585354 (E_RNA) where: Base-Base interactions energy: -557.776 where: short stacking energy: -229.659 Base-Backbone interact. energy: -0.838 local terms energy: -235.970849 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -753.482885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.482885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.029332 (E_RNA) where: Base-Base interactions energy: -504.694 where: short stacking energy: -234.967 Base-Backbone interact. energy: -0.315 local terms energy: -250.020108 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -76.113 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -737.121036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.121036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.250654 (E_RNA) where: Base-Base interactions energy: -499.432 where: short stacking energy: -224.883 Base-Backbone interact. energy: -0.279 local terms energy: -241.539195 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -712.562961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.562961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.562749 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -214.394 Base-Backbone interact. energy: -0.538 local terms energy: -209.112902 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -66.568 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -698.419758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.419758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.315601 (E_RNA) where: Base-Base interactions energy: -482.282 where: short stacking energy: -196.804 Base-Backbone interact. energy: 0.696 local terms energy: -218.729071 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 1.896 (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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -672.512011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.512011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.282895 (E_RNA) where: Base-Base interactions energy: -467.156 where: short stacking energy: -194.318 Base-Backbone interact. energy: 4.402 local terms energy: -211.528156 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -646.645989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.645989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.329976 (E_RNA) where: Base-Base interactions energy: -463.315 where: short stacking energy: -191.423 Base-Backbone interact. energy: -1.426 local terms energy: -182.588968 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -40.929 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -652.036457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.036457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.586120 (E_RNA) where: Base-Base interactions energy: -466.178 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.875 local terms energy: -185.532596 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -844.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.211260 (E_RNA) where: Base-Base interactions energy: -580.275 where: short stacking energy: -248.732 Base-Backbone interact. energy: -1.657 local terms energy: -263.279109 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -69.541 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -801.603303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.603303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.202437 (E_RNA) where: Base-Base interactions energy: -546.650 where: short stacking energy: -233.524 Base-Backbone interact. energy: -0.225 local terms energy: -256.328058 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -807.711096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.711096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.384541 (E_RNA) where: Base-Base interactions energy: -543.371 where: short stacking energy: -238.713 Base-Backbone interact. energy: -0.035 local terms energy: -265.979284 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -81.617 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -780.138679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.138679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.696874 (E_RNA) where: Base-Base interactions energy: -542.269 where: short stacking energy: -243.980 Base-Backbone interact. energy: 1.502 local terms energy: -239.930078 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -70.002 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: 143 Temperature: 1.100000 Total energy: -727.631980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.631980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.519014 (E_RNA) where: Base-Base interactions energy: -486.293 where: short stacking energy: -209.516 Base-Backbone interact. energy: -1.674 local terms energy: -241.551999 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -749.731348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.731348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.937414 (E_RNA) where: Base-Base interactions energy: -511.117 where: short stacking energy: -222.205 Base-Backbone interact. energy: 0.208 local terms energy: -241.028751 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -704.486051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.486051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.028500 (E_RNA) where: Base-Base interactions energy: -492.263 where: short stacking energy: -206.575 Base-Backbone interact. energy: -0.312 local terms energy: -213.452917 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -64.705 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -652.338169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.338169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.688524 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -165.481 Base-Backbone interact. energy: -1.461 local terms energy: -194.988847 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -651.904763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.904763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.832326 (E_RNA) where: Base-Base interactions energy: -459.888 where: short stacking energy: -187.453 Base-Backbone interact. energy: 0.611 local terms energy: -194.555955 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.532 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -620.791650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.791650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.719523 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -180.170 Base-Backbone interact. energy: -1.571 local terms energy: -187.406149 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -856.639055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.639055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.303751 (E_RNA) where: Base-Base interactions energy: -584.509 where: short stacking energy: -259.670 Base-Backbone interact. energy: -0.871 local terms energy: -272.923440 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -81.121 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -802.098856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.922951 (E_RNA) where: Base-Base interactions energy: -562.185 where: short stacking energy: -235.846 Base-Backbone interact. energy: -1.398 local terms energy: -239.340291 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -64.994 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -789.840023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.840023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.380522 (E_RNA) where: Base-Base interactions energy: -529.550 where: short stacking energy: -215.833 Base-Backbone interact. energy: -0.121 local terms energy: -261.709579 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -69.873 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -754.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.610675 (E_RNA) where: Base-Base interactions energy: -519.827 where: short stacking energy: -222.510 Base-Backbone interact. energy: -0.392 local terms energy: -234.391535 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -64.366 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -738.787213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.787213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.917220 (E_RNA) where: Base-Base interactions energy: -508.174 where: short stacking energy: -217.474 Base-Backbone interact. energy: -1.081 local terms energy: -230.662320 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -65.712 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -743.809509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.809509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.940492 (E_RNA) where: Base-Base interactions energy: -500.981 where: short stacking energy: -217.153 Base-Backbone interact. energy: -0.202 local terms energy: -244.757562 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -708.779958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.779958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.833792 (E_RNA) where: Base-Base interactions energy: -499.055 where: short stacking energy: -211.358 Base-Backbone interact. energy: -0.484 local terms energy: -211.294766 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -675.625443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.625443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.908932 (E_RNA) where: Base-Base interactions energy: -465.859 where: short stacking energy: -193.342 Base-Backbone interact. energy: -1.212 local terms energy: -209.837214 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 1.283 (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: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -652.255257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.255257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.110969 (E_RNA) where: Base-Base interactions energy: -454.623 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.335 local terms energy: -198.153199 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -46.969 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -598.627954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226452 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.793 local terms energy: -171.686587 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -848.620353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.620353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.015078 (E_RNA) where: Base-Base interactions energy: -583.837 where: short stacking energy: -252.314 Base-Backbone interact. energy: -2.897 local terms energy: -263.281707 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -76.522 Dist. restrs. and SS energy: 1.395 (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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -807.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.945335 (E_RNA) where: Base-Base interactions energy: -561.834 where: short stacking energy: -231.336 Base-Backbone interact. energy: -0.567 local terms energy: -245.543986 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -63.032 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -814.697882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.995668 (E_RNA) where: Base-Base interactions energy: -549.346 where: short stacking energy: -236.021 Base-Backbone interact. energy: -0.207 local terms energy: -267.443161 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -762.978257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.978257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.849670 (E_RNA) where: Base-Base interactions energy: -517.046 where: short stacking energy: -222.510 Base-Backbone interact. energy: -0.135 local terms energy: -246.669144 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -736.398453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.398453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.844931 (E_RNA) where: Base-Base interactions energy: -497.472 where: short stacking energy: -224.284 Base-Backbone interact. energy: 0.083 local terms energy: -240.455493 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -72.040 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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -740.911614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.215393 (E_RNA) where: Base-Base interactions energy: -513.571 where: short stacking energy: -230.052 Base-Backbone interact. energy: -0.180 local terms energy: -228.463998 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -711.093731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.093731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.444728 (E_RNA) where: Base-Base interactions energy: -462.938 where: short stacking energy: -182.979 Base-Backbone interact. energy: -1.226 local terms energy: -248.281006 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -676.907200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.907200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.299857 (E_RNA) where: Base-Base interactions energy: -478.293 where: short stacking energy: -188.542 Base-Backbone interact. energy: -0.291 local terms energy: -198.715302 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -610.513797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.513797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.970159 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.207 local terms energy: -174.676607 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -613.597010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.597010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.648494 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -178.481 Base-Backbone interact. energy: -1.378 local terms energy: -196.979708 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.331 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: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -820.166006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.166006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.497956 (E_RNA) where: Base-Base interactions energy: -570.267 where: short stacking energy: -234.658 Base-Backbone interact. energy: 2.845 local terms energy: -253.076113 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -838.813611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.052879 (E_RNA) where: Base-Base interactions energy: -587.514 where: short stacking energy: -231.579 Base-Backbone interact. energy: 0.151 local terms energy: -252.689869 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -791.606545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.606545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.501210 (E_RNA) where: Base-Base interactions energy: -548.268 where: short stacking energy: -246.036 Base-Backbone interact. energy: -0.366 local terms energy: -244.866802 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -74.150 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -756.448996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.448996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.557272 (E_RNA) where: Base-Base interactions energy: -505.100 where: short stacking energy: -211.161 Base-Backbone interact. energy: -0.029 local terms energy: -253.427915 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -748.335040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.335040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.642141 (E_RNA) where: Base-Base interactions energy: -518.952 where: short stacking energy: -231.819 Base-Backbone interact. energy: -0.150 local terms energy: -230.539606 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -66.160 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -748.113818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.714681 (E_RNA) where: Base-Base interactions energy: -518.850 where: short stacking energy: -230.990 Base-Backbone interact. energy: 0.458 local terms energy: -230.322111 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -709.635676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.635676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.489459 (E_RNA) where: Base-Base interactions energy: -482.131 where: short stacking energy: -205.234 Base-Backbone interact. energy: -0.291 local terms energy: -229.067171 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 1.854 (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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -691.634198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.634198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.220621 (E_RNA) where: Base-Base interactions energy: -465.690 where: short stacking energy: -194.833 Base-Backbone interact. energy: -0.328 local terms energy: -226.202674 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -52.773 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -612.293850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.293850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.661961 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -170.737 Base-Backbone interact. energy: 0.390 local terms energy: -202.321100 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -53.683 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: 146 Temperature: 1.350000 Total energy: -614.533862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.533862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.241418 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -177.038 Base-Backbone interact. energy: -1.187 local terms energy: -184.887590 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -35.539 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: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -820.706539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.706539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.165034 (E_RNA) where: Base-Base interactions energy: -562.081 where: short stacking energy: -243.851 Base-Backbone interact. energy: 0.155 local terms energy: -260.238718 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -819.734048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.734048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.890178 (E_RNA) where: Base-Base interactions energy: -553.506 where: short stacking energy: -263.333 Base-Backbone interact. energy: -0.415 local terms energy: -267.969074 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -813.326685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.326685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.714800 (E_RNA) where: Base-Base interactions energy: -554.231 where: short stacking energy: -239.920 Base-Backbone interact. energy: 0.473 local terms energy: -260.957108 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -766.868431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.868431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.662610 (E_RNA) where: Base-Base interactions energy: -536.625 where: short stacking energy: -221.974 Base-Backbone interact. energy: 1.424 local terms energy: -234.461653 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -756.751329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.751329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.367407 (E_RNA) where: Base-Base interactions energy: -515.055 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.670 local terms energy: -241.642995 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -730.049348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.049348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.666086 (E_RNA) where: Base-Base interactions energy: -497.772 where: short stacking energy: -221.470 Base-Backbone interact. energy: -0.488 local terms energy: -234.406126 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -70.619 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -692.175297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.175297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.051130 (E_RNA) where: Base-Base interactions energy: -484.445 where: short stacking energy: -198.646 Base-Backbone interact. energy: 0.420 local terms energy: -210.025493 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -689.493654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.493654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.204954 (E_RNA) where: Base-Base interactions energy: -478.076 where: short stacking energy: -203.199 Base-Backbone interact. energy: -0.862 local terms energy: -211.266605 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -56.550 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -618.028182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.028182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.238703 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.467 local terms energy: -197.724150 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. 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: -619.887223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.887223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.798724 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.358 local terms energy: -202.128056 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -845.244633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.244633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.845225 (E_RNA) where: Base-Base interactions energy: -578.349 where: short stacking energy: -250.932 Base-Backbone interact. energy: -0.610 local terms energy: -267.886558 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -75.955 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -812.663743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.663743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.472138 (E_RNA) where: Base-Base interactions energy: -562.445 where: short stacking energy: -241.115 Base-Backbone interact. energy: -0.523 local terms energy: -250.504919 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: 0.808 (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: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -810.972690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.972690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.748535 (E_RNA) where: Base-Base interactions energy: -561.866 where: short stacking energy: -245.459 Base-Backbone interact. energy: 0.340 local terms energy: -251.222119 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: 1.776 (S_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: 148 Temperature: 1.050000 Total energy: -797.127342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.127342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.163915 (E_RNA) where: Base-Base interactions energy: -545.545 where: short stacking energy: -247.132 Base-Backbone interact. energy: -0.225 local terms energy: -253.394820 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -75.274 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -753.094161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.094161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.056802 (E_RNA) where: Base-Base interactions energy: -496.165 where: short stacking energy: -222.012 Base-Backbone interact. energy: 0.573 local terms energy: -259.465272 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -70.403 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -737.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.660849 (E_RNA) where: Base-Base interactions energy: -500.263 where: short stacking energy: -208.503 Base-Backbone interact. energy: -0.577 local terms energy: -238.821254 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -703.618389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.618389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.619560 (E_RNA) where: Base-Base interactions energy: -480.702 where: short stacking energy: -203.028 Base-Backbone interact. energy: 0.697 local terms energy: -224.614200 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -61.831 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -677.276464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.276464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.791842 (E_RNA) where: Base-Base interactions energy: -470.654 where: short stacking energy: -197.596 Base-Backbone interact. energy: -0.360 local terms energy: -206.777377 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -649.929395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.929395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.516215 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -173.602 Base-Backbone interact. energy: -1.577 local terms energy: -203.404714 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -634.055198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.055198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.596386 (E_RNA) where: Base-Base interactions energy: -457.464 where: short stacking energy: -180.136 Base-Backbone interact. energy: -0.188 local terms energy: -176.944371 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -852.635110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.635110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.864010 (E_RNA) where: Base-Base interactions energy: -594.088 where: short stacking energy: -258.736 Base-Backbone interact. energy: 1.086 local terms energy: -260.862647 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -76.826 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -834.365616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.365616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.028731 (E_RNA) where: Base-Base interactions energy: -574.328 where: short stacking energy: -256.774 Base-Backbone interact. energy: -0.205 local terms energy: -261.496091 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -77.930 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -810.386920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.386920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.863706 (E_RNA) where: Base-Base interactions energy: -552.671 where: short stacking energy: -244.698 Base-Backbone interact. energy: -1.080 local terms energy: -259.113458 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -782.269906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.269906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.226523 (E_RNA) where: Base-Base interactions energy: -532.866 where: short stacking energy: -222.794 Base-Backbone interact. energy: -0.433 local terms energy: -250.927869 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -742.787452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.787452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.283794 (E_RNA) where: Base-Base interactions energy: -506.600 where: short stacking energy: -224.623 Base-Backbone interact. energy: -0.516 local terms energy: -237.168316 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: 1.496 (S_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: 149 Temperature: 1.150000 Total energy: -716.046807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.046807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.926497 (E_RNA) where: Base-Base interactions energy: -493.132 where: short stacking energy: -215.153 Base-Backbone interact. energy: -0.146 local terms energy: -223.648972 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -712.553085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.553085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.947175 (E_RNA) where: Base-Base interactions energy: -488.390 where: short stacking energy: -209.796 Base-Backbone interact. energy: -0.036 local terms energy: -224.521402 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -54.418 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -678.978699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.978699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.622941 (E_RNA) where: Base-Base interactions energy: -475.301 where: short stacking energy: -186.137 Base-Backbone interact. energy: -0.419 local terms energy: -203.902668 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -55.403 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: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -606.201119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017888 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.413 local terms energy: -181.662692 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -641.443185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.443185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.993678 (E_RNA) where: Base-Base interactions energy: -470.809 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.484 local terms energy: -170.700670 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -840.701190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.701190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.445690 (E_RNA) where: Base-Base interactions energy: -569.403 where: short stacking energy: -247.175 Base-Backbone interact. energy: -0.163 local terms energy: -273.880330 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -79.971 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -816.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.876099 (E_RNA) where: Base-Base interactions energy: -571.566 where: short stacking energy: -247.408 Base-Backbone interact. energy: -1.149 local terms energy: -246.161247 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -75.926 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -795.953072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.953072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.767126 (E_RNA) where: Base-Base interactions energy: -559.408 where: short stacking energy: -244.126 Base-Backbone interact. energy: -0.931 local terms energy: -237.428057 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -72.376 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: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -782.392555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.392555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.902814 (E_RNA) where: Base-Base interactions energy: -543.929 where: short stacking energy: -238.080 Base-Backbone interact. energy: -0.013 local terms energy: -239.961150 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -740.163091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.163091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.134397 (E_RNA) where: Base-Base interactions energy: -516.349 where: short stacking energy: -227.893 Base-Backbone interact. energy: -0.211 local terms energy: -225.574995 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -67.302 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -717.758170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.758170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.016443 (E_RNA) where: Base-Base interactions energy: -493.757 where: short stacking energy: -213.815 Base-Backbone interact. energy: -0.216 local terms energy: -224.043845 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -668.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.657665 (E_RNA) where: Base-Base interactions energy: -461.333 where: short stacking energy: -194.366 Base-Backbone interact. energy: -0.516 local terms energy: -207.808583 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -49.301 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -675.740500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.740500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.149008 (E_RNA) where: Base-Base interactions energy: -457.028 where: short stacking energy: -198.084 Base-Backbone interact. energy: -1.820 local terms energy: -217.300763 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -668.763310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.763310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.846366 (E_RNA) where: Base-Base interactions energy: -464.970 where: short stacking energy: -189.920 Base-Backbone interact. energy: 2.653 local terms energy: -207.528917 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -51.065 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: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -620.941494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.941494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.495164 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -159.407 Base-Backbone interact. energy: 0.675 local terms energy: -199.702155 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -838.664428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.664428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.329926 (E_RNA) where: Base-Base interactions energy: -571.295 where: short stacking energy: -246.556 Base-Backbone interact. energy: -0.457 local terms energy: -267.577995 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -820.592650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.592650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.457958 (E_RNA) where: Base-Base interactions energy: -561.528 where: short stacking energy: -232.723 Base-Backbone interact. energy: -0.282 local terms energy: -259.648100 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: 0.865 (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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -793.020984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.020984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.013614 (E_RNA) where: Base-Base interactions energy: -536.450 where: short stacking energy: -248.198 Base-Backbone interact. energy: -0.362 local terms energy: -258.201450 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -72.356 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -785.996159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.996159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.453715 (E_RNA) where: Base-Base interactions energy: -555.691 where: short stacking energy: -225.260 Base-Backbone interact. energy: -0.945 local terms energy: -230.816968 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -706.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.925996 (E_RNA) where: Base-Base interactions energy: -480.646 where: short stacking energy: -191.716 Base-Backbone interact. energy: 0.685 local terms energy: -228.965154 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -689.736006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.736006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.958882 (E_RNA) where: Base-Base interactions energy: -475.621 where: short stacking energy: -197.107 Base-Backbone interact. energy: -0.262 local terms energy: -214.076742 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -675.796786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.796786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.352652 (E_RNA) where: Base-Base interactions energy: -466.522 where: short stacking energy: -193.429 Base-Backbone interact. energy: -1.975 local terms energy: -207.855654 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -682.176439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.176439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.476567 (E_RNA) where: Base-Base interactions energy: -461.568 where: short stacking energy: -187.285 Base-Backbone interact. energy: -1.115 local terms energy: -219.792939 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -658.237139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.237139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.663951 (E_RNA) where: Base-Base interactions energy: -452.790 where: short stacking energy: -187.612 Base-Backbone interact. energy: -1.527 local terms energy: -204.347279 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -618.810894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.810894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.843874 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.353 local terms energy: -214.259498 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 3.033 (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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -859.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.863172 (E_RNA) where: Base-Base interactions energy: -592.859 where: short stacking energy: -263.699 Base-Backbone interact. energy: -1.616 local terms energy: -265.387490 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -74.225 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: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -830.763969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.763969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.077385 (E_RNA) where: Base-Base interactions energy: -558.390 where: short stacking energy: -240.422 Base-Backbone interact. energy: 1.588 local terms energy: -274.275676 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -797.746106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.746106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.808194 (E_RNA) where: Base-Base interactions energy: -551.496 where: short stacking energy: -233.847 Base-Backbone interact. energy: -1.463 local terms energy: -245.849097 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -780.328062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.328062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.261425 (E_RNA) where: Base-Base interactions energy: -538.894 where: short stacking energy: -235.234 Base-Backbone interact. energy: -0.246 local terms energy: -244.120901 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -722.173631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.173631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.854870 (E_RNA) where: Base-Base interactions energy: -496.369 where: short stacking energy: -208.019 Base-Backbone interact. energy: 0.558 local terms energy: -229.043709 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 2.681 (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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -689.330054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.330054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.264649 (E_RNA) where: Base-Base interactions energy: -472.224 where: short stacking energy: -205.275 Base-Backbone interact. energy: -0.158 local terms energy: -217.882679 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -49.797 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -690.297407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.297407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.696110 (E_RNA) where: Base-Base interactions energy: -464.128 where: short stacking energy: -199.125 Base-Backbone interact. energy: -0.998 local terms energy: -227.569902 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 2.399 (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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -641.650178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.650178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.363146 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -182.154 Base-Backbone interact. energy: 0.205 local terms energy: -199.697642 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -649.661494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.661494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.038682 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -195.667 Base-Backbone interact. energy: -1.254 local terms energy: -211.500065 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -601.411072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088852 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -165.830 Base-Backbone interact. energy: -1.154 local terms energy: -187.997750 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 1.678 (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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -870.264643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.264643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.673947 (E_RNA) where: Base-Base interactions energy: -594.352 where: short stacking energy: -256.364 Base-Backbone interact. energy: -0.918 local terms energy: -275.403477 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -837.287198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.287198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.862265 (E_RNA) where: Base-Base interactions energy: -575.839 where: short stacking energy: -241.793 Base-Backbone interact. energy: -1.238 local terms energy: -261.785712 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -812.822306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.822306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.590556 (E_RNA) where: Base-Base interactions energy: -563.036 where: short stacking energy: -238.473 Base-Backbone interact. energy: -0.253 local terms energy: -250.301946 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -768.448719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.448719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.392118 (E_RNA) where: Base-Base interactions energy: -509.564 where: short stacking energy: -224.910 Base-Backbone interact. energy: 0.106 local terms energy: -260.933964 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: 1.943 (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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -733.025519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.025519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.197926 (E_RNA) where: Base-Base interactions energy: -509.733 where: short stacking energy: -229.053 Base-Backbone interact. energy: -0.937 local terms energy: -224.528054 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -723.473532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.473532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.376088 (E_RNA) where: Base-Base interactions energy: -489.547 where: short stacking energy: -230.566 Base-Backbone interact. energy: -0.524 local terms energy: -234.304944 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -71.288 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -687.715090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.715090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.881961 (E_RNA) where: Base-Base interactions energy: -470.453 where: short stacking energy: -192.222 Base-Backbone interact. energy: -0.636 local terms energy: -217.792716 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -689.530893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.530893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.509793 (E_RNA) where: Base-Base interactions energy: -468.913 where: short stacking energy: -186.214 Base-Backbone interact. energy: -0.867 local terms energy: -222.729953 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -56.303 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -634.608690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.608690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.129365 (E_RNA) where: Base-Base interactions energy: -453.976 where: short stacking energy: -182.972 Base-Backbone interact. energy: 3.721 local terms energy: -184.874372 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -615.490883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.979474 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.437 local terms energy: -197.192856 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -45.167 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -845.237760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.237760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.859816 (E_RNA) where: Base-Base interactions energy: -582.994 where: short stacking energy: -249.496 Base-Backbone interact. energy: -2.066 local terms energy: -260.800003 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -815.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.381129 (E_RNA) where: Base-Base interactions energy: -567.732 where: short stacking energy: -245.405 Base-Backbone interact. energy: -0.390 local terms energy: -249.258830 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -71.733 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -796.318488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.318488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.202059 (E_RNA) where: Base-Base interactions energy: -557.633 where: short stacking energy: -241.164 Base-Backbone interact. energy: -1.145 local terms energy: -240.424031 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -66.999 Dist. restrs. and SS energy: 2.884 (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: 154 Temperature: 1.050000 Total energy: -765.738924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.738924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.089093 (E_RNA) where: Base-Base interactions energy: -523.746 where: short stacking energy: -219.511 Base-Backbone interact. energy: -0.251 local terms energy: -244.091589 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -754.297994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.297994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.037811 (E_RNA) where: Base-Base interactions energy: -515.158 where: short stacking energy: -238.091 Base-Backbone interact. energy: 0.311 local terms energy: -240.190964 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -735.443258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.443258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.505794 (E_RNA) where: Base-Base interactions energy: -508.594 where: short stacking energy: -238.971 Base-Backbone interact. energy: -0.854 local terms energy: -228.057673 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -63.128 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -680.174799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.174799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.762942 (E_RNA) where: Base-Base interactions energy: -481.592 where: short stacking energy: -195.293 Base-Backbone interact. energy: -0.342 local terms energy: -199.828973 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -51.757 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -680.327828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.327828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.044453 (E_RNA) where: Base-Base interactions energy: -476.143 where: short stacking energy: -210.692 Base-Backbone interact. energy: 0.903 local terms energy: -205.804620 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -647.020661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.020661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.034140 (E_RNA) where: Base-Base interactions energy: -461.501 where: short stacking energy: -172.026 Base-Backbone interact. energy: 0.584 local terms energy: -187.116722 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -44.873 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -572.185491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594134 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -161.974 Base-Backbone interact. energy: 0.213 local terms energy: -203.884764 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -44.652 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -826.348390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.348390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.744946 (E_RNA) where: Base-Base interactions energy: -566.190 where: short stacking energy: -238.429 Base-Backbone interact. energy: 1.054 local terms energy: -262.608924 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -844.375735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.375735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.957480 (E_RNA) where: Base-Base interactions energy: -589.789 where: short stacking energy: -237.110 Base-Backbone interact. energy: -0.449 local terms energy: -256.719077 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: 2.582 (S_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: 155 Temperature: 1.000000 Total energy: -798.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.218046 (E_RNA) where: Base-Base interactions energy: -550.945 where: short stacking energy: -238.667 Base-Backbone interact. energy: -0.149 local terms energy: -250.123870 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 2.803 (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: 155 Temperature: 1.050000 Total energy: -768.316497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.316497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.161370 (E_RNA) where: Base-Base interactions energy: -512.460 where: short stacking energy: -218.332 Base-Backbone interact. energy: -0.600 local terms energy: -257.101595 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 1.845 (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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -748.861138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.861138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.335671 (E_RNA) where: Base-Base interactions energy: -512.528 where: short stacking energy: -216.927 Base-Backbone interact. energy: 0.119 local terms energy: -238.927155 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -767.138300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.138300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.416588 (E_RNA) where: Base-Base interactions energy: -531.381 where: short stacking energy: -225.214 Base-Backbone interact. energy: 0.514 local terms energy: -238.549524 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -68.477 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -698.948214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.948214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.420923 (E_RNA) where: Base-Base interactions energy: -463.305 where: short stacking energy: -215.688 Base-Backbone interact. energy: -1.425 local terms energy: -236.691057 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -674.980329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.980329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.588130 (E_RNA) where: Base-Base interactions energy: -464.578 where: short stacking energy: -190.217 Base-Backbone interact. energy: -1.007 local terms energy: -210.003116 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -52.254 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -671.225279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.225279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.057459 (E_RNA) where: Base-Base interactions energy: -469.403 where: short stacking energy: -198.233 Base-Backbone interact. energy: -0.373 local terms energy: -204.281386 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -573.210270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418293 (E_RNA) where: Base-Base interactions energy: -403.379 where: short stacking energy: -155.298 Base-Backbone interact. energy: -1.574 local terms energy: -171.465531 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -844.356067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.356067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.114212 (E_RNA) where: Base-Base interactions energy: -585.477 where: short stacking energy: -244.042 Base-Backbone interact. energy: -1.312 local terms energy: -258.325106 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -825.598945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.598945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.884248 (E_RNA) where: Base-Base interactions energy: -582.164 where: short stacking energy: -248.655 Base-Backbone interact. energy: -0.331 local terms energy: -244.389357 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -806.346760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.346760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.211410 (E_RNA) where: Base-Base interactions energy: -548.176 where: short stacking energy: -231.947 Base-Backbone interact. energy: -0.450 local terms energy: -259.585017 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -65.837 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: 156 Temperature: 1.050000 Total energy: -770.757778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.757778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.707749 (E_RNA) where: Base-Base interactions energy: -527.265 where: short stacking energy: -222.723 Base-Backbone interact. energy: -0.402 local terms energy: -245.041304 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -748.302571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.302571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.400372 (E_RNA) where: Base-Base interactions energy: -514.007 where: short stacking energy: -234.882 Base-Backbone interact. energy: -0.351 local terms energy: -235.042558 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -739.178046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.178046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.359578 (E_RNA) where: Base-Base interactions energy: -509.336 where: short stacking energy: -227.911 Base-Backbone interact. energy: 1.414 local terms energy: -232.438098 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -691.946786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.946786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.215264 (E_RNA) where: Base-Base interactions energy: -469.055 where: short stacking energy: -213.260 Base-Backbone interact. energy: 0.885 local terms energy: -226.045376 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -704.909813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.909813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.586224 (E_RNA) where: Base-Base interactions energy: -500.941 where: short stacking energy: -202.329 Base-Backbone interact. energy: -0.254 local terms energy: -204.390469 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -59.784 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -661.168879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.841450 (E_RNA) where: Base-Base interactions energy: -456.575 where: short stacking energy: -187.976 Base-Backbone interact. energy: -0.393 local terms energy: -205.873529 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -587.676755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134962 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -151.140 Base-Backbone interact. energy: 2.132 local terms energy: -203.325849 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -38.938 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -864.735640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.735640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.357183 (E_RNA) where: Base-Base interactions energy: -595.169 where: short stacking energy: -248.228 Base-Backbone interact. energy: -1.526 local terms energy: -269.662442 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -823.996014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.996014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.953600 (E_RNA) where: Base-Base interactions energy: -564.511 where: short stacking energy: -256.132 Base-Backbone interact. energy: -0.347 local terms energy: -261.095771 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -81.786 Dist. restrs. and SS energy: 1.958 (S_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: 157 Temperature: 1.000000 Total energy: -806.953683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.953683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.189133 (E_RNA) where: Base-Base interactions energy: -554.380 where: short stacking energy: -233.295 Base-Backbone interact. energy: -1.165 local terms energy: -252.644324 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -65.235 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -784.761928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.761928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.095926 (E_RNA) where: Base-Base interactions energy: -539.837 where: short stacking energy: -230.201 Base-Backbone interact. energy: -0.131 local terms energy: -247.128082 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -718.806140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.806140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.897973 (E_RNA) where: Base-Base interactions energy: -473.799 where: short stacking energy: -202.233 Base-Backbone interact. energy: -2.031 local terms energy: -245.067944 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -719.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.631410 (E_RNA) where: Base-Base interactions energy: -494.732 where: short stacking energy: -196.281 Base-Backbone interact. energy: 0.065 local terms energy: -226.964848 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -680.207884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.207884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.701753 (E_RNA) where: Base-Base interactions energy: -467.276 where: short stacking energy: -212.831 Base-Backbone interact. energy: -0.739 local terms energy: -213.687194 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -682.438577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.438577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.691556 (E_RNA) where: Base-Base interactions energy: -479.627 where: short stacking energy: -198.447 Base-Backbone interact. energy: -0.582 local terms energy: -203.482762 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -668.397884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.397884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.654099 (E_RNA) where: Base-Base interactions energy: -445.957 where: short stacking energy: -174.483 Base-Backbone interact. energy: 0.169 local terms energy: -224.866247 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -595.460141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060054 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.913 local terms energy: -180.516204 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -861.912139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.912139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.121946 (E_RNA) where: Base-Base interactions energy: -596.179 where: short stacking energy: -270.982 Base-Backbone interact. energy: -1.468 local terms energy: -265.474489 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -80.607 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: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -816.297280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.297280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.682225 (E_RNA) where: Base-Base interactions energy: -567.699 where: short stacking energy: -254.086 Base-Backbone interact. energy: -0.236 local terms energy: -249.747347 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -75.293 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: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -821.211557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.211557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.520311 (E_RNA) where: Base-Base interactions energy: -578.117 where: short stacking energy: -254.444 Base-Backbone interact. energy: -0.146 local terms energy: -244.256736 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -779.780231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.780231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.936247 (E_RNA) where: Base-Base interactions energy: -536.383 where: short stacking energy: -242.282 Base-Backbone interact. energy: 0.199 local terms energy: -246.751403 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -72.327 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: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -738.257323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.257323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.116198 (E_RNA) where: Base-Base interactions energy: -510.576 where: short stacking energy: -213.965 Base-Backbone interact. energy: -0.397 local terms energy: -230.142993 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -66.814 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: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -703.504121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.504121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.334093 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -202.181 Base-Backbone interact. energy: -1.255 local terms energy: -215.585789 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -684.320704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.320704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.972086 (E_RNA) where: Base-Base interactions energy: -479.207 where: short stacking energy: -181.041 Base-Backbone interact. energy: -0.416 local terms energy: -205.349292 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -670.171971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.171971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.571358 (E_RNA) where: Base-Base interactions energy: -473.427 where: short stacking energy: -181.329 Base-Backbone interact. energy: -0.485 local terms energy: -198.659518 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -647.210609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.210609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.739992 (E_RNA) where: Base-Base interactions energy: -455.064 where: short stacking energy: -195.335 Base-Backbone interact. energy: -0.345 local terms energy: -193.331335 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -577.247431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294671 (E_RNA) where: Base-Base interactions energy: -409.790 where: short stacking energy: -163.842 Base-Backbone interact. energy: 0.363 local terms energy: -168.867069 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -857.722061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.722061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.942462 (E_RNA) where: Base-Base interactions energy: -585.983 where: short stacking energy: -262.002 Base-Backbone interact. energy: -3.900 local terms energy: -270.058848 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -820.797501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.797501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.363936 (E_RNA) where: Base-Base interactions energy: -569.932 where: short stacking energy: -241.528 Base-Backbone interact. energy: -0.157 local terms energy: -252.275071 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -70.277 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -817.352128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.352128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.879845 (E_RNA) where: Base-Base interactions energy: -562.666 where: short stacking energy: -241.493 Base-Backbone interact. energy: 0.996 local terms energy: -257.209749 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: 1.528 (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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -791.276792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.276792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.146150 (E_RNA) where: Base-Base interactions energy: -541.226 where: short stacking energy: -240.510 Base-Backbone interact. energy: -2.803 local terms energy: -249.117287 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -721.332844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.332844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.950176 (E_RNA) where: Base-Base interactions energy: -484.378 where: short stacking energy: -196.704 Base-Backbone interact. energy: -1.604 local terms energy: -235.967658 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -59.474 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -704.884276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.884276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.165644 (E_RNA) where: Base-Base interactions energy: -495.625 where: short stacking energy: -218.801 Base-Backbone interact. energy: 0.139 local terms energy: -210.679454 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -705.197636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.197636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.730884 (E_RNA) where: Base-Base interactions energy: -490.369 where: short stacking energy: -207.177 Base-Backbone interact. energy: -0.485 local terms energy: -214.876118 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -686.508918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.508918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.458260 (E_RNA) where: Base-Base interactions energy: -481.400 where: short stacking energy: -197.588 Base-Backbone interact. energy: -0.614 local terms energy: -206.444588 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -652.000375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.000375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.022333 (E_RNA) where: Base-Base interactions energy: -457.692 where: short stacking energy: -181.723 Base-Backbone interact. energy: -0.614 local terms energy: -196.716127 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 3.022 (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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -596.410808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561203 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -176.998 Base-Backbone interact. energy: -0.505 local terms energy: -175.597929 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -848.522772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.522772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.311018 (E_RNA) where: Base-Base interactions energy: -580.919 where: short stacking energy: -253.176 Base-Backbone interact. energy: -0.112 local terms energy: -269.280100 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -820.062287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.062287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.173227 (E_RNA) where: Base-Base interactions energy: -585.585 where: short stacking energy: -242.624 Base-Backbone interact. energy: -1.130 local terms energy: -235.458418 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -789.524889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.524889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.970868 (E_RNA) where: Base-Base interactions energy: -537.550 where: short stacking energy: -240.450 Base-Backbone interact. energy: -0.446 local terms energy: -253.974825 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -775.123179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.123179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.774318 (E_RNA) where: Base-Base interactions energy: -516.670 where: short stacking energy: -222.752 Base-Backbone interact. energy: -0.131 local terms energy: -259.973264 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -70.168 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: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -747.606312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.606312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.247807 (E_RNA) where: Base-Base interactions energy: -505.051 where: short stacking energy: -229.561 Base-Backbone interact. energy: -0.100 local terms energy: -243.096751 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -720.944665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.944665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.360153 (E_RNA) where: Base-Base interactions energy: -482.634 where: short stacking energy: -205.135 Base-Backbone interact. energy: -1.027 local terms energy: -237.699085 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -66.343 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -689.297493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.297493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.245147 (E_RNA) where: Base-Base interactions energy: -469.820 where: short stacking energy: -196.943 Base-Backbone interact. energy: 0.160 local terms energy: -220.585239 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -56.774 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -704.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.201733 (E_RNA) where: Base-Base interactions energy: -485.366 where: short stacking energy: -193.646 Base-Backbone interact. energy: 0.162 local terms energy: -219.997672 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 1.185 (S_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: -635.833093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.833093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.307918 (E_RNA) where: Base-Base interactions energy: -445.329 where: short stacking energy: -181.259 Base-Backbone interact. energy: 3.621 local terms energy: -196.599608 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -642.588499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.733679 (E_RNA) where: Base-Base interactions energy: -461.178 where: short stacking energy: -195.301 Base-Backbone interact. energy: 0.792 local terms energy: -183.348235 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -50.776 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -846.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.182373 (E_RNA) where: Base-Base interactions energy: -580.194 where: short stacking energy: -256.656 Base-Backbone interact. energy: -0.158 local terms energy: -267.830528 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -829.039769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.189351 (E_RNA) where: Base-Base interactions energy: -573.631 where: short stacking energy: -239.978 Base-Backbone interact. energy: -1.050 local terms energy: -255.507878 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -67.033 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -775.809820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.809820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.552995 (E_RNA) where: Base-Base interactions energy: -523.354 where: short stacking energy: -236.249 Base-Backbone interact. energy: -0.184 local terms energy: -254.015473 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -68.093 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: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -790.526373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.526373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.740283 (E_RNA) where: Base-Base interactions energy: -557.098 where: short stacking energy: -244.738 Base-Backbone interact. energy: -0.559 local terms energy: -235.082639 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -757.529669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.529669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.684184 (E_RNA) where: Base-Base interactions energy: -527.857 where: short stacking energy: -240.927 Base-Backbone interact. energy: -1.222 local terms energy: -229.604369 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -699.809692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.809692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.263889 (E_RNA) where: Base-Base interactions energy: -476.720 where: short stacking energy: -194.237 Base-Backbone interact. energy: -0.280 local terms energy: -224.263929 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -684.735068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.735068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.364420 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -182.076 Base-Backbone interact. energy: -0.815 local terms energy: -212.099749 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -54.926 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -706.593477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.593477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.694149 (E_RNA) where: Base-Base interactions energy: -487.499 where: short stacking energy: -205.302 Base-Backbone interact. energy: -1.133 local terms energy: -223.061981 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -54.626 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -604.478516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950502 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -179.077 Base-Backbone interact. energy: -0.393 local terms energy: -185.573855 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 1.472 (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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -633.314058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.314058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.246255 (E_RNA) where: Base-Base interactions energy: -456.169 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.418 local terms energy: -177.659383 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.100 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -835.403347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.403347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.035545 (E_RNA) where: Base-Base interactions energy: -562.582 where: short stacking energy: -250.382 Base-Backbone interact. energy: -0.019 local terms energy: -274.434028 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -80.520 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -825.746837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.746837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.922634 (E_RNA) where: Base-Base interactions energy: -569.025 where: short stacking energy: -242.350 Base-Backbone interact. energy: 1.379 local terms energy: -260.275996 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -67.005 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -794.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.945144 (E_RNA) where: Base-Base interactions energy: -552.786 where: short stacking energy: -249.741 Base-Backbone interact. energy: 0.689 local terms energy: -243.848517 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -758.300732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.300732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.974746 (E_RNA) where: Base-Base interactions energy: -517.566 where: short stacking energy: -232.718 Base-Backbone interact. energy: -0.371 local terms energy: -242.037830 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -63.554 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -788.450283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.450283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.012072 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -242.739 Base-Backbone interact. energy: 0.557 local terms energy: -249.419976 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -75.037 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -702.555221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.555221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.685605 (E_RNA) where: Base-Base interactions energy: -486.177 where: short stacking energy: -211.522 Base-Backbone interact. energy: -0.789 local terms energy: -217.719665 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 2.130 (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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -706.315921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.315921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.681267 (E_RNA) where: Base-Base interactions energy: -494.482 where: short stacking energy: -205.871 Base-Backbone interact. energy: -1.330 local terms energy: -214.870177 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -689.473536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.473536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.322607 (E_RNA) where: Base-Base interactions energy: -475.006 where: short stacking energy: -211.385 Base-Backbone interact. energy: -0.053 local terms energy: -217.264210 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: 2.849 (S_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: 162 Temperature: 1.300000 Total energy: -652.772315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.772315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.132391 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.756 local terms energy: -207.335141 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -594.275589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864875 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -153.768 Base-Backbone interact. energy: -1.021 local terms energy: -177.931022 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 6.589 (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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -843.749275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.749275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.635979 (E_RNA) where: Base-Base interactions energy: -582.224 where: short stacking energy: -256.774 Base-Backbone interact. energy: 1.504 local terms energy: -263.916387 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -830.059425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.059425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.403189 (E_RNA) where: Base-Base interactions energy: -579.659 where: short stacking energy: -253.878 Base-Backbone interact. energy: -0.198 local terms energy: -251.546753 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -800.683866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.683866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.613491 (E_RNA) where: Base-Base interactions energy: -544.804 where: short stacking energy: -248.311 Base-Backbone interact. energy: -0.142 local terms energy: -256.667105 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -73.385 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -800.773288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.773288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.868670 (E_RNA) where: Base-Base interactions energy: -559.293 where: short stacking energy: -239.827 Base-Backbone interact. energy: 2.023 local terms energy: -245.598901 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -754.562745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.562745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.875466 (E_RNA) where: Base-Base interactions energy: -510.687 where: short stacking energy: -227.644 Base-Backbone interact. energy: -1.018 local terms energy: -246.170348 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -719.044711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.044711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.256260 (E_RNA) where: Base-Base interactions energy: -493.519 where: short stacking energy: -194.618 Base-Backbone interact. energy: -0.793 local terms energy: -225.944599 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -690.945521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.945521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.870480 (E_RNA) where: Base-Base interactions energy: -494.379 where: short stacking energy: -200.808 Base-Backbone interact. energy: 0.150 local terms energy: -197.641344 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -685.409678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.409678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.872108 (E_RNA) where: Base-Base interactions energy: -468.883 where: short stacking energy: -196.833 Base-Backbone interact. energy: -0.527 local terms energy: -220.462113 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -651.759624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.759624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.165846 (E_RNA) where: Base-Base interactions energy: -454.187 where: short stacking energy: -183.197 Base-Backbone interact. energy: -0.602 local terms energy: -199.376290 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -615.145329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.145329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.691957 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -165.999 Base-Backbone interact. energy: 0.422 local terms energy: -188.951371 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -843.983033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.983033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.101536 (E_RNA) where: Base-Base interactions energy: -581.762 where: short stacking energy: -260.601 Base-Backbone interact. energy: -0.145 local terms energy: -263.194787 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -813.921522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.921522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.016332 (E_RNA) where: Base-Base interactions energy: -552.443 where: short stacking energy: -245.217 Base-Backbone interact. energy: -0.681 local terms energy: -262.892103 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -76.411 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -786.272617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.272617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.275147 (E_RNA) where: Base-Base interactions energy: -548.996 where: short stacking energy: -227.645 Base-Backbone interact. energy: -0.802 local terms energy: -238.477560 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 2.003 (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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -748.891284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.865570 (E_RNA) where: Base-Base interactions energy: -505.858 where: short stacking energy: -226.677 Base-Backbone interact. energy: -0.269 local terms energy: -243.738541 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -760.455159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.455159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.715075 (E_RNA) where: Base-Base interactions energy: -522.545 where: short stacking energy: -242.886 Base-Backbone interact. energy: -0.704 local terms energy: -237.466706 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -737.011971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.011971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.617629 (E_RNA) where: Base-Base interactions energy: -513.747 where: short stacking energy: -214.333 Base-Backbone interact. energy: -0.570 local terms energy: -224.300455 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -716.202999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.202999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.208793 (E_RNA) where: Base-Base interactions energy: -498.887 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.240 local terms energy: -218.081284 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -62.538 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -679.261520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.261520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.597743 (E_RNA) where: Base-Base interactions energy: -468.345 where: short stacking energy: -199.979 Base-Backbone interact. energy: -0.297 local terms energy: -211.955367 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 1.336 (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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -665.178822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.178822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.961642 (E_RNA) where: Base-Base interactions energy: -457.692 where: short stacking energy: -203.374 Base-Backbone interact. energy: 1.075 local terms energy: -211.344271 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -59.419 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -593.833658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514570 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.896 local terms energy: -190.911174 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -844.774662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.774662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.172101 (E_RNA) where: Base-Base interactions energy: -591.392 where: short stacking energy: -268.269 Base-Backbone interact. energy: -0.233 local terms energy: -253.546265 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -72.241 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -827.057988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.057988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.272210 (E_RNA) where: Base-Base interactions energy: -566.047 where: short stacking energy: -248.710 Base-Backbone interact. energy: -0.022 local terms energy: -261.202592 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -822.617456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.617456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.415756 (E_RNA) where: Base-Base interactions energy: -566.538 where: short stacking energy: -261.882 Base-Backbone interact. energy: 0.959 local terms energy: -258.836866 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -764.816397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.816397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.018072 (E_RNA) where: Base-Base interactions energy: -523.443 where: short stacking energy: -230.271 Base-Backbone interact. energy: -1.368 local terms energy: -242.206629 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: 2.202 (S_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: 165 Temperature: 1.100000 Total energy: -738.774267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.774267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.855738 (E_RNA) where: Base-Base interactions energy: -513.667 where: short stacking energy: -231.421 Base-Backbone interact. energy: -0.301 local terms energy: -225.887594 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -740.813060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.813060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.499924 (E_RNA) where: Base-Base interactions energy: -515.361 where: short stacking energy: -214.779 Base-Backbone interact. energy: -0.271 local terms energy: -225.867595 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -55.925 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -701.172629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.172629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.751277 (E_RNA) where: Base-Base interactions energy: -500.557 where: short stacking energy: -221.420 Base-Backbone interact. energy: 5.585 local terms energy: -208.779599 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -695.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.194572 (E_RNA) where: Base-Base interactions energy: -492.979 where: short stacking energy: -198.034 Base-Backbone interact. energy: 0.879 local terms energy: -205.094479 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -672.236037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.236037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.028495 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -188.907 Base-Backbone interact. energy: -0.452 local terms energy: -221.578196 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -50.791 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -593.559677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413875 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -170.247 Base-Backbone interact. energy: 0.129 local terms energy: -188.224536 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -830.420853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.420853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.666868 (E_RNA) where: Base-Base interactions energy: -579.260 where: short stacking energy: -250.661 Base-Backbone interact. energy: -0.816 local terms energy: -251.590995 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -845.949087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.949087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.816563 (E_RNA) where: Base-Base interactions energy: -574.285 where: short stacking energy: -260.954 Base-Backbone interact. energy: -0.456 local terms energy: -273.075421 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -80.734 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -814.110070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.110070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.229145 (E_RNA) where: Base-Base interactions energy: -558.601 where: short stacking energy: -250.692 Base-Backbone interact. energy: -0.504 local terms energy: -257.124237 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -781.003187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.003187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.418418 (E_RNA) where: Base-Base interactions energy: -526.516 where: short stacking energy: -226.325 Base-Backbone interact. energy: 0.749 local terms energy: -256.651248 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -71.238 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -747.475905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.475905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.071991 (E_RNA) where: Base-Base interactions energy: -520.430 where: short stacking energy: -220.566 Base-Backbone interact. energy: -0.193 local terms energy: -227.449627 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -707.633762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.633762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.021188 (E_RNA) where: Base-Base interactions energy: -492.957 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.566 local terms energy: -214.497997 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -677.717027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.717027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.179926 (E_RNA) where: Base-Base interactions energy: -483.019 where: short stacking energy: -193.761 Base-Backbone interact. energy: -0.177 local terms energy: -194.984553 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.760 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: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -679.285365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.285365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.357136 (E_RNA) where: Base-Base interactions energy: -469.965 where: short stacking energy: -202.243 Base-Backbone interact. energy: -0.643 local terms energy: -210.749238 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -644.989692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.989692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.299745 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.658 local terms energy: -204.926719 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -655.627113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.627113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.251393 (E_RNA) where: Base-Base interactions energy: -452.845 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.406 local terms energy: -204.000454 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -47.308 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -831.361274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.008328 (E_RNA) where: Base-Base interactions energy: -572.613 where: short stacking energy: -242.578 Base-Backbone interact. energy: -0.211 local terms energy: -260.184914 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -70.508 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: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -826.649785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.649785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.541983 (E_RNA) where: Base-Base interactions energy: -569.213 where: short stacking energy: -250.194 Base-Backbone interact. energy: 0.703 local terms energy: -260.031492 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -73.637 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -794.186777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.186777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.618750 (E_RNA) where: Base-Base interactions energy: -551.891 where: short stacking energy: -241.942 Base-Backbone interact. energy: -0.783 local terms energy: -243.944372 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -73.734 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -789.663275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.763500 (E_RNA) where: Base-Base interactions energy: -541.944 where: short stacking energy: -249.704 Base-Backbone interact. energy: -0.075 local terms energy: -248.745035 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -75.211 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -762.452100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.452100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.964281 (E_RNA) where: Base-Base interactions energy: -531.851 where: short stacking energy: -235.007 Base-Backbone interact. energy: -0.318 local terms energy: -231.795489 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -721.352939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.352939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.203015 (E_RNA) where: Base-Base interactions energy: -501.593 where: short stacking energy: -208.319 Base-Backbone interact. energy: -2.823 local terms energy: -218.787014 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -703.410737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.410737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.452159 (E_RNA) where: Base-Base interactions energy: -483.003 where: short stacking energy: -198.479 Base-Backbone interact. energy: -1.149 local terms energy: -220.300488 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -54.391 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -667.743127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.743127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.000400 (E_RNA) where: Base-Base interactions energy: -456.617 where: short stacking energy: -194.104 Base-Backbone interact. energy: -1.209 local terms energy: -213.174164 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -584.763297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113600 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.424 local terms energy: -175.780677 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -640.821087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.821087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.855843 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -180.186 Base-Backbone interact. energy: -0.672 local terms energy: -202.128239 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -838.497266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.497266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.577294 (E_RNA) where: Base-Base interactions energy: -570.791 where: short stacking energy: -247.668 Base-Backbone interact. energy: -0.669 local terms energy: -268.117513 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -821.872547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.872547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.929773 (E_RNA) where: Base-Base interactions energy: -567.741 where: short stacking energy: -250.336 Base-Backbone interact. energy: -0.975 local terms energy: -255.214334 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -73.515 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -790.954422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.954422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.926211 (E_RNA) where: Base-Base interactions energy: -548.870 where: short stacking energy: -232.970 Base-Backbone interact. energy: -0.340 local terms energy: -243.715786 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -784.045568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.045568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.530055 (E_RNA) where: Base-Base interactions energy: -553.151 where: short stacking energy: -253.368 Base-Backbone interact. energy: -0.271 local terms energy: -233.108610 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: 2.484 (S_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: 168 Temperature: 1.100000 Total energy: -758.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.299563 (E_RNA) where: Base-Base interactions energy: -531.758 where: short stacking energy: -222.107 Base-Backbone interact. energy: 0.217 local terms energy: -228.758466 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. 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: -731.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.306913 (E_RNA) where: Base-Base interactions energy: -494.650 where: short stacking energy: -212.172 Base-Backbone interact. energy: -0.277 local terms energy: -237.379898 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -61.821 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -704.077346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.077346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.608079 (E_RNA) where: Base-Base interactions energy: -461.115 where: short stacking energy: -192.783 Base-Backbone interact. energy: -0.541 local terms energy: -243.952331 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -626.692286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.692286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.177417 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -166.737 Base-Backbone interact. energy: -1.904 local terms energy: -201.583965 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -630.448342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.448342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.984576 (E_RNA) where: Base-Base interactions energy: -455.323 where: short stacking energy: -178.784 Base-Backbone interact. energy: -0.839 local terms energy: -175.822139 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -623.042469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.042469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.661804 (E_RNA) where: Base-Base interactions energy: -441.597 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.977 local terms energy: -183.087297 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -41.732 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -844.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.188824 (E_RNA) where: Base-Base interactions energy: -591.752 where: short stacking energy: -247.449 Base-Backbone interact. energy: -1.675 local terms energy: -251.762320 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -69.808 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -823.423656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.423656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.035030 (E_RNA) where: Base-Base interactions energy: -579.167 where: short stacking energy: -261.350 Base-Backbone interact. energy: 0.479 local terms energy: -246.347019 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -75.135 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -783.602137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.602137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.166681 (E_RNA) where: Base-Base interactions energy: -533.798 where: short stacking energy: -225.114 Base-Backbone interact. energy: 0.406 local terms energy: -250.774950 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -66.741 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -807.242046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.242046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.674956 (E_RNA) where: Base-Base interactions energy: -571.097 where: short stacking energy: -240.864 Base-Backbone interact. energy: -0.670 local terms energy: -236.907325 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -772.159418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.159418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.855718 (E_RNA) where: Base-Base interactions energy: -546.996 where: short stacking energy: -224.006 Base-Backbone interact. energy: -0.738 local terms energy: -227.121526 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -737.328617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.328617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.042739 (E_RNA) where: Base-Base interactions energy: -507.176 where: short stacking energy: -231.631 Base-Backbone interact. energy: -1.126 local terms energy: -229.741089 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -723.877709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.877709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.491090 (E_RNA) where: Base-Base interactions energy: -494.050 where: short stacking energy: -214.499 Base-Backbone interact. energy: -0.101 local terms energy: -231.339940 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -664.776186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.776186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.727148 (E_RNA) where: Base-Base interactions energy: -480.262 where: short stacking energy: -197.847 Base-Backbone interact. energy: -0.671 local terms energy: -184.794149 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.372 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -620.147430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.147430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.656364 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.768 local terms energy: -197.589540 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 1.509 (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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -630.128605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.128605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.760649 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -183.237 Base-Backbone interact. energy: -0.861 local terms energy: -192.259276 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -852.599505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.599505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.573557 (E_RNA) where: Base-Base interactions energy: -585.481 where: short stacking energy: -246.927 Base-Backbone interact. energy: -0.559 local terms energy: -267.533541 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -75.475 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -816.774012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.774012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.276785 (E_RNA) where: Base-Base interactions energy: -575.001 where: short stacking energy: -253.959 Base-Backbone interact. energy: 0.189 local terms energy: -242.464009 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -787.221678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.221678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.169024 (E_RNA) where: Base-Base interactions energy: -543.791 where: short stacking energy: -234.239 Base-Backbone interact. energy: 0.951 local terms energy: -245.328916 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -71.115 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -777.520012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.520012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.029146 (E_RNA) where: Base-Base interactions energy: -530.137 where: short stacking energy: -228.133 Base-Backbone interact. energy: -1.318 local terms energy: -248.573883 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -64.063 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -769.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.285250 (E_RNA) where: Base-Base interactions energy: -546.774 where: short stacking energy: -229.177 Base-Backbone interact. energy: -0.247 local terms energy: -225.264856 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -721.372591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.458366 (E_RNA) where: Base-Base interactions energy: -496.784 where: short stacking energy: -212.411 Base-Backbone interact. energy: -0.376 local terms energy: -226.297823 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -721.268666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.268666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.550695 (E_RNA) where: Base-Base interactions energy: -491.781 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.540 local terms energy: -230.229334 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -650.866141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.866141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.222289 (E_RNA) where: Base-Base interactions energy: -463.225 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.693 local terms energy: -188.304341 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -50.612 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: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -644.890758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.890758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.548718 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -184.157 Base-Backbone interact. energy: -0.172 local terms energy: -197.115043 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -624.624709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.624709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.186385 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -153.958 Base-Backbone interact. energy: 0.717 local terms energy: -189.834646 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -36.768 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -870.091962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.091962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.240426 (E_RNA) where: Base-Base interactions energy: -590.030 where: short stacking energy: -254.654 Base-Backbone interact. energy: -1.289 local terms energy: -280.921099 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -816.661092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.661092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.501804 (E_RNA) where: Base-Base interactions energy: -558.456 where: short stacking energy: -241.719 Base-Backbone interact. energy: -0.662 local terms energy: -258.383705 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -788.516176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.516176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.063108 (E_RNA) where: Base-Base interactions energy: -536.148 where: short stacking energy: -233.377 Base-Backbone interact. energy: -0.344 local terms energy: -252.571306 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -64.673 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -779.369109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.369109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.677070 (E_RNA) where: Base-Base interactions energy: -525.259 where: short stacking energy: -220.670 Base-Backbone interact. energy: -0.452 local terms energy: -254.965897 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -747.297507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.297507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.140898 (E_RNA) where: Base-Base interactions energy: -525.688 where: short stacking energy: -217.723 Base-Backbone interact. energy: -0.482 local terms energy: -222.970501 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: 1.843 (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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -739.009499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.009499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.715100 (E_RNA) where: Base-Base interactions energy: -513.484 where: short stacking energy: -230.805 Base-Backbone interact. energy: -0.224 local terms energy: -227.007026 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -719.658650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.658650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.891967 (E_RNA) where: Base-Base interactions energy: -481.134 where: short stacking energy: -197.217 Base-Backbone interact. energy: -0.679 local terms energy: -240.078481 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -653.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023079 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -191.749 Base-Backbone interact. energy: -0.509 local terms energy: -207.592173 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -655.231945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.231945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.932600 (E_RNA) where: Base-Base interactions energy: -450.809 where: short stacking energy: -189.897 Base-Backbone interact. energy: -0.361 local terms energy: -204.762830 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -609.488015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.368928 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -182.515 Base-Backbone interact. energy: 4.939 local terms energy: -199.504628 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -846.083436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.083436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.006315 (E_RNA) where: Base-Base interactions energy: -579.976 where: short stacking energy: -246.229 Base-Backbone interact. energy: -0.229 local terms energy: -266.801707 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -73.816 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -810.364036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.364036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.862040 (E_RNA) where: Base-Base interactions energy: -584.598 where: short stacking energy: -232.692 Base-Backbone interact. energy: -0.655 local terms energy: -227.609192 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -61.439 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -794.964897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.964897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240403 (E_RNA) where: Base-Base interactions energy: -559.565 where: short stacking energy: -233.865 Base-Backbone interact. energy: -0.659 local terms energy: -235.016687 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -757.028795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.028795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.369789 (E_RNA) where: Base-Base interactions energy: -514.118 where: short stacking energy: -228.814 Base-Backbone interact. energy: -0.336 local terms energy: -242.915748 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -70.000 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -756.179590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.179590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.007931 (E_RNA) where: Base-Base interactions energy: -524.589 where: short stacking energy: -228.592 Base-Backbone interact. energy: -1.649 local terms energy: -231.769943 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -64.970 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -737.406292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.406292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.035930 (E_RNA) where: Base-Base interactions energy: -500.514 where: short stacking energy: -206.435 Base-Backbone interact. energy: 0.468 local terms energy: -237.989286 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -678.459521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.459521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.295362 (E_RNA) where: Base-Base interactions energy: -474.608 where: short stacking energy: -191.606 Base-Backbone interact. energy: -0.358 local terms energy: -204.329454 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -691.794712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.794712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.108841 (E_RNA) where: Base-Base interactions energy: -480.764 where: short stacking energy: -193.658 Base-Backbone interact. energy: -0.247 local terms energy: -213.098658 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -638.362668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.362668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.142326 (E_RNA) where: Base-Base interactions energy: -445.949 where: short stacking energy: -179.858 Base-Backbone interact. energy: -0.479 local terms energy: -193.714230 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -48.134 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: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -608.437351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576024 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -163.973 Base-Backbone interact. energy: 1.599 local terms energy: -191.274157 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 1.139 (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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -843.978575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.978575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.194839 (E_RNA) where: Base-Base interactions energy: -578.356 where: short stacking energy: -263.172 Base-Backbone interact. energy: -1.587 local terms energy: -265.252016 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: 1.216 (S_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: 173 Temperature: 0.950000 Total energy: -805.616151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.616151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.756345 (E_RNA) where: Base-Base interactions energy: -556.670 where: short stacking energy: -240.100 Base-Backbone interact. energy: -0.714 local terms energy: -248.371950 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -820.883601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.883601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.504201 (E_RNA) where: Base-Base interactions energy: -573.868 where: short stacking energy: -237.667 Base-Backbone interact. energy: -1.560 local terms energy: -248.076018 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 2.621 (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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -756.473850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.473850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.440722 (E_RNA) where: Base-Base interactions energy: -509.484 where: short stacking energy: -224.906 Base-Backbone interact. energy: -0.460 local terms energy: -248.497134 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -71.529 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -727.651587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.651587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.916763 (E_RNA) where: Base-Base interactions energy: -501.037 where: short stacking energy: -208.037 Base-Backbone interact. energy: -0.887 local terms energy: -227.993518 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 2.265 (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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -734.818887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.818887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.701275 (E_RNA) where: Base-Base interactions energy: -509.681 where: short stacking energy: -221.647 Base-Backbone interact. energy: -0.222 local terms energy: -226.798610 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -667.269367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.269367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.463432 (E_RNA) where: Base-Base interactions energy: -461.197 where: short stacking energy: -182.037 Base-Backbone interact. energy: -0.914 local terms energy: -205.351918 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -679.826403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.826403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.851300 (E_RNA) where: Base-Base interactions energy: -469.812 where: short stacking energy: -200.912 Base-Backbone interact. energy: -0.286 local terms energy: -210.752832 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -55.141 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -653.354755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.354755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.015162 (E_RNA) where: Base-Base interactions energy: -460.334 where: short stacking energy: -178.231 Base-Backbone interact. energy: 0.525 local terms energy: -194.206940 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -595.297843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726592 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -177.967 Base-Backbone interact. energy: -0.448 local terms energy: -176.846440 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -39.741 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -856.490240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.490240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.215046 (E_RNA) where: Base-Base interactions energy: -591.111 where: short stacking energy: -254.700 Base-Backbone interact. energy: 0.063 local terms energy: -266.167553 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -81.684 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -796.331255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.331255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.354134 (E_RNA) where: Base-Base interactions energy: -543.953 where: short stacking energy: -243.831 Base-Backbone interact. energy: -0.536 local terms energy: -252.864409 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -75.885 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: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -815.163219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.163219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.089974 (E_RNA) where: Base-Base interactions energy: -565.735 where: short stacking energy: -240.055 Base-Backbone interact. energy: -0.128 local terms energy: -250.227667 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -71.474 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -763.377059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.377059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.222791 (E_RNA) where: Base-Base interactions energy: -513.639 where: short stacking energy: -230.827 Base-Backbone interact. energy: -0.566 local terms energy: -250.017091 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -67.830 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -762.151101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.151101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.270437 (E_RNA) where: Base-Base interactions energy: -517.488 where: short stacking energy: -235.844 Base-Backbone interact. energy: -0.309 local terms energy: -245.473285 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -741.115226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.115226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.153588 (E_RNA) where: Base-Base interactions energy: -510.423 where: short stacking energy: -226.052 Base-Backbone interact. energy: -0.376 local terms energy: -234.354381 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -693.000396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.463519 (E_RNA) where: Base-Base interactions energy: -479.337 where: short stacking energy: -204.467 Base-Backbone interact. energy: 0.007 local terms energy: -214.133491 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -57.834 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -671.845502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.845502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.640159 (E_RNA) where: Base-Base interactions energy: -462.554 where: short stacking energy: -201.609 Base-Backbone interact. energy: -1.078 local terms energy: -210.007867 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -59.433 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -645.714473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.714473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.581681 (E_RNA) where: Base-Base interactions energy: -451.164 where: short stacking energy: -183.099 Base-Backbone interact. energy: -0.566 local terms energy: -195.851188 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -607.020369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.408946 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -163.087 Base-Backbone interact. energy: 0.950 local terms energy: -186.772104 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -837.643563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.643563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.103728 (E_RNA) where: Base-Base interactions energy: -573.206 where: short stacking energy: -245.767 Base-Backbone interact. energy: -0.563 local terms energy: -265.334576 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -834.128624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.128624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.687146 (E_RNA) where: Base-Base interactions energy: -588.608 where: short stacking energy: -239.775 Base-Backbone interact. energy: -0.815 local terms energy: -245.263652 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -56.116 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -810.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.291370 (E_RNA) where: Base-Base interactions energy: -574.338 where: short stacking energy: -244.992 Base-Backbone interact. energy: -0.770 local terms energy: -237.183775 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -63.413 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -753.621361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.621361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.159050 (E_RNA) where: Base-Base interactions energy: -512.327 where: short stacking energy: -231.415 Base-Backbone interact. energy: -1.462 local terms energy: -241.370362 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -70.038 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -744.122640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.122640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.753116 (E_RNA) where: Base-Base interactions energy: -522.649 where: short stacking energy: -214.211 Base-Backbone interact. energy: -0.303 local terms energy: -222.801001 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -727.483392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.483392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.685683 (E_RNA) where: Base-Base interactions energy: -499.748 where: short stacking energy: -209.586 Base-Backbone interact. energy: 0.489 local terms energy: -231.427415 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -677.285419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.285419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.345968 (E_RNA) where: Base-Base interactions energy: -472.371 where: short stacking energy: -189.644 Base-Backbone interact. energy: -0.682 local terms energy: -205.293395 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.399 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: 175 Temperature: 1.250000 Total energy: -676.311990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.311990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.437947 (E_RNA) where: Base-Base interactions energy: -469.107 where: short stacking energy: -187.588 Base-Backbone interact. energy: -0.974 local terms energy: -207.356461 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -46.465 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -635.032205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.032205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.007581 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.485 local terms energy: -190.689883 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -615.926772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.361476 (E_RNA) where: Base-Base interactions energy: -451.361 where: short stacking energy: -184.662 Base-Backbone interact. energy: -0.302 local terms energy: -166.698666 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -37.187 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -864.115521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.115521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.919997 (E_RNA) where: Base-Base interactions energy: -603.272 where: short stacking energy: -268.663 Base-Backbone interact. energy: -0.730 local terms energy: -260.918005 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -68.157 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: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -812.157656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.157656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.399433 (E_RNA) where: Base-Base interactions energy: -562.763 where: short stacking energy: -257.435 Base-Backbone interact. energy: -0.578 local terms energy: -250.057817 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -74.266 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -788.249740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.249740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.482026 (E_RNA) where: Base-Base interactions energy: -537.587 where: short stacking energy: -249.784 Base-Backbone interact. energy: -0.685 local terms energy: -252.209939 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -770.004269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.004269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.876447 (E_RNA) where: Base-Base interactions energy: -525.610 where: short stacking energy: -227.081 Base-Backbone interact. energy: -0.701 local terms energy: -245.565372 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -65.668 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -743.283450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.283450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.664394 (E_RNA) where: Base-Base interactions energy: -509.148 where: short stacking energy: -208.848 Base-Backbone interact. energy: -0.169 local terms energy: -234.347719 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -728.817098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.817098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.405465 (E_RNA) where: Base-Base interactions energy: -492.297 where: short stacking energy: -215.270 Base-Backbone interact. energy: -0.213 local terms energy: -237.896426 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -57.635 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -696.014956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.014956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.052221 (E_RNA) where: Base-Base interactions energy: -475.888 where: short stacking energy: -194.638 Base-Backbone interact. energy: -1.096 local terms energy: -220.068217 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -656.103494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.103494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.795915 (E_RNA) where: Base-Base interactions energy: -457.340 where: short stacking energy: -180.161 Base-Backbone interact. energy: 0.256 local terms energy: -199.711769 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -655.640930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.640930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.383610 (E_RNA) where: Base-Base interactions energy: -452.932 where: short stacking energy: -197.867 Base-Backbone interact. energy: 0.439 local terms energy: -204.890226 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -610.712534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297784 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.756 local terms energy: -199.769592 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -864.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.564855 (E_RNA) where: Base-Base interactions energy: -609.879 where: short stacking energy: -249.909 Base-Backbone interact. energy: 0.134 local terms energy: -255.819614 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -71.538 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -821.145312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.145312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.464076 (E_RNA) where: Base-Base interactions energy: -579.403 where: short stacking energy: -248.089 Base-Backbone interact. energy: -0.962 local terms energy: -242.099732 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -63.876 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -784.913987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.913987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.204916 (E_RNA) where: Base-Base interactions energy: -527.766 where: short stacking energy: -230.006 Base-Backbone interact. energy: 0.036 local terms energy: -258.474874 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -73.163 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -797.088621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.088621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.666262 (E_RNA) where: Base-Base interactions energy: -548.818 where: short stacking energy: -236.134 Base-Backbone interact. energy: -0.619 local terms energy: -249.229753 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -69.736 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -728.022256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.022256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.746666 (E_RNA) where: Base-Base interactions energy: -491.040 where: short stacking energy: -215.337 Base-Backbone interact. energy: -0.595 local terms energy: -237.111261 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -684.279261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.279261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.250815 (E_RNA) where: Base-Base interactions energy: -458.727 where: short stacking energy: -195.948 Base-Backbone interact. energy: -0.155 local terms energy: -227.369047 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -698.554085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.554085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.227186 (E_RNA) where: Base-Base interactions energy: -491.568 where: short stacking energy: -210.196 Base-Backbone interact. energy: -0.373 local terms energy: -208.286077 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -677.412169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.412169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.216060 (E_RNA) where: Base-Base interactions energy: -463.836 where: short stacking energy: -194.197 Base-Backbone interact. energy: -0.934 local terms energy: -215.446313 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -641.676849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.676849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.093317 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -174.682 Base-Backbone interact. energy: 0.609 local terms energy: -196.968579 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -595.058468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312233 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -160.222 Base-Backbone interact. energy: 1.568 local terms energy: -194.481120 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -851.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.797924 (E_RNA) where: Base-Base interactions energy: -589.049 where: short stacking energy: -268.055 Base-Backbone interact. energy: -0.574 local terms energy: -263.174892 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -73.364 Dist. restrs. and SS energy: 1.194 (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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -817.289124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.289124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.250683 (E_RNA) where: Base-Base interactions energy: -558.033 where: short stacking energy: -246.068 Base-Backbone interact. energy: -0.257 local terms energy: -260.960447 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -74.805 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -809.834570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.834570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.249496 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -232.963 Base-Backbone interact. energy: -0.525 local terms energy: -256.085616 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -67.994 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -743.675926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.675926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.342071 (E_RNA) where: Base-Base interactions energy: -517.959 where: short stacking energy: -225.219 Base-Backbone interact. energy: -0.158 local terms energy: -228.225649 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -66.177 Dist. restrs. and SS energy: 2.666 (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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -725.102644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.102644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.778260 (E_RNA) where: Base-Base interactions energy: -496.537 where: short stacking energy: -217.061 Base-Backbone interact. energy: -0.722 local terms energy: -228.518920 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -58.640 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -724.817366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.817366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.269231 (E_RNA) where: Base-Base interactions energy: -500.439 where: short stacking energy: -196.161 Base-Backbone interact. energy: 0.867 local terms energy: -225.697413 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -51.492 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -688.629879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.629879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.763589 (E_RNA) where: Base-Base interactions energy: -477.371 where: short stacking energy: -191.196 Base-Backbone interact. energy: -0.237 local terms energy: -213.155142 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -700.663482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.663482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.965944 (E_RNA) where: Base-Base interactions energy: -499.726 where: short stacking energy: -197.631 Base-Backbone interact. energy: -1.267 local terms energy: -199.973026 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -649.101914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.101914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.120820 (E_RNA) where: Base-Base interactions energy: -454.712 where: short stacking energy: -179.332 Base-Backbone interact. energy: -0.078 local terms energy: -195.330037 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -598.605828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.799114 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.165 local terms energy: -194.831489 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -832.382499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.382499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.943628 (E_RNA) where: Base-Base interactions energy: -573.868 where: short stacking energy: -234.263 Base-Backbone interact. energy: -0.290 local terms energy: -258.786177 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -813.341977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.341977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.280499 (E_RNA) where: Base-Base interactions energy: -560.289 where: short stacking energy: -246.403 Base-Backbone interact. energy: 0.003 local terms energy: -253.994745 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -799.065900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.065900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.586695 (E_RNA) where: Base-Base interactions energy: -539.710 where: short stacking energy: -249.811 Base-Backbone interact. energy: -1.299 local terms energy: -260.578065 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -747.740072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.740072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.948474 (E_RNA) where: Base-Base interactions energy: -521.612 where: short stacking energy: -233.107 Base-Backbone interact. energy: -0.771 local terms energy: -226.564906 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -717.368981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.368981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.641138 (E_RNA) where: Base-Base interactions energy: -493.260 where: short stacking energy: -201.668 Base-Backbone interact. energy: -0.766 local terms energy: -223.615143 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -730.913213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.913213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.357332 (E_RNA) where: Base-Base interactions energy: -501.031 where: short stacking energy: -196.714 Base-Backbone interact. energy: -0.123 local terms energy: -230.203850 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -695.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.968477 (E_RNA) where: Base-Base interactions energy: -477.521 where: short stacking energy: -204.124 Base-Backbone interact. energy: -0.456 local terms energy: -217.990807 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -665.716351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.544245 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -180.895 Base-Backbone interact. energy: -1.050 local terms energy: -215.302441 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -650.497950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.497950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.501096 (E_RNA) where: Base-Base interactions energy: -459.730 where: short stacking energy: -185.352 Base-Backbone interact. energy: -1.832 local terms energy: -189.939360 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 1.003 (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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -594.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750108 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -178.988 Base-Backbone interact. energy: 0.204 local terms energy: -187.189804 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -849.836931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.836931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.791705 (E_RNA) where: Base-Base interactions energy: -589.733 where: short stacking energy: -251.855 Base-Backbone interact. energy: -1.383 local terms energy: -259.676245 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -820.227843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.227843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.803830 (E_RNA) where: Base-Base interactions energy: -581.040 where: short stacking energy: -243.600 Base-Backbone interact. energy: -0.126 local terms energy: -240.637658 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -772.776527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.776527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.761846 (E_RNA) where: Base-Base interactions energy: -532.441 where: short stacking energy: -236.021 Base-Backbone interact. energy: -1.836 local terms energy: -241.484458 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -758.485557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.485557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.867311 (E_RNA) where: Base-Base interactions energy: -530.112 where: short stacking energy: -234.058 Base-Backbone interact. energy: -0.334 local terms energy: -229.421016 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -734.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.361600 (E_RNA) where: Base-Base interactions energy: -498.880 where: short stacking energy: -216.625 Base-Backbone interact. energy: -0.838 local terms energy: -237.643280 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -731.834024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.834024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.964503 (E_RNA) where: Base-Base interactions energy: -506.573 where: short stacking energy: -203.125 Base-Backbone interact. energy: -1.740 local terms energy: -225.652153 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 2.130 (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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -740.299076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.299076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.209411 (E_RNA) where: Base-Base interactions energy: -514.822 where: short stacking energy: -230.057 Base-Backbone interact. energy: -1.135 local terms energy: -225.252153 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -62.703 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -674.839337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.839337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.694415 (E_RNA) where: Base-Base interactions energy: -464.260 where: short stacking energy: -195.739 Base-Backbone interact. energy: 1.211 local terms energy: -212.644800 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -669.107679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.107679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.584201 (E_RNA) where: Base-Base interactions energy: -464.952 where: short stacking energy: -198.907 Base-Backbone interact. energy: 1.542 local terms energy: -208.174538 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -578.879694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608975 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -158.834 Base-Backbone interact. energy: 0.181 local terms energy: -189.099762 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -836.275862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.275862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.622278 (E_RNA) where: Base-Base interactions energy: -579.066 where: short stacking energy: -249.774 Base-Backbone interact. energy: -1.077 local terms energy: -256.479424 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -813.235848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.235848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.875171 (E_RNA) where: Base-Base interactions energy: -566.347 where: short stacking energy: -229.741 Base-Backbone interact. energy: -0.532 local terms energy: -246.996771 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -65.926 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -801.941641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.941641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.428847 (E_RNA) where: Base-Base interactions energy: -547.407 where: short stacking energy: -249.316 Base-Backbone interact. energy: -0.700 local terms energy: -256.321547 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -771.186396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.186396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.900128 (E_RNA) where: Base-Base interactions energy: -522.003 where: short stacking energy: -242.695 Base-Backbone interact. energy: -1.928 local terms energy: -247.968496 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -71.314 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -743.873592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.873592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.340026 (E_RNA) where: Base-Base interactions energy: -508.870 where: short stacking energy: -223.612 Base-Backbone interact. energy: -0.101 local terms energy: -236.369087 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -756.323701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.323701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.457454 (E_RNA) where: Base-Base interactions energy: -515.613 where: short stacking energy: -217.658 Base-Backbone interact. energy: -0.205 local terms energy: -244.639361 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -709.377741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.377741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.709306 (E_RNA) where: Base-Base interactions energy: -484.592 where: short stacking energy: -208.034 Base-Backbone interact. energy: 0.298 local terms energy: -225.415300 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -682.179372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.179372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.389133 (E_RNA) where: Base-Base interactions energy: -453.306 where: short stacking energy: -186.703 Base-Backbone interact. energy: -0.614 local terms energy: -230.469314 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -55.996 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -642.595935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.595935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.253884 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -186.441 Base-Backbone interact. energy: -1.086 local terms energy: -192.896799 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -585.833147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138693 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -146.515 Base-Backbone interact. energy: -1.736 local terms energy: -213.010212 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -837.549926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.549926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.859914 (E_RNA) where: Base-Base interactions energy: -576.055 where: short stacking energy: -256.472 Base-Backbone interact. energy: -0.349 local terms energy: -263.456625 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -68.273 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -809.326351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.326351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.075686 (E_RNA) where: Base-Base interactions energy: -566.413 where: short stacking energy: -226.634 Base-Backbone interact. energy: 0.750 local terms energy: -244.412088 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -64.162 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -759.978689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.978689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.552044 (E_RNA) where: Base-Base interactions energy: -510.049 where: short stacking energy: -233.792 Base-Backbone interact. energy: -0.244 local terms energy: -252.258845 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -759.666572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.666572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.922145 (E_RNA) where: Base-Base interactions energy: -524.182 where: short stacking energy: -239.175 Base-Backbone interact. energy: 0.250 local terms energy: -236.990215 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -759.227180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.227180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.850491 (E_RNA) where: Base-Base interactions energy: -518.567 where: short stacking energy: -212.663 Base-Backbone interact. energy: -0.513 local terms energy: -241.770514 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -702.978623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.978623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.529047 (E_RNA) where: Base-Base interactions energy: -497.218 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.391 local terms energy: -205.919943 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -718.710008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.710008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.988256 (E_RNA) where: Base-Base interactions energy: -507.974 where: short stacking energy: -238.035 Base-Backbone interact. energy: -0.387 local terms energy: -210.627363 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -662.431871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.431871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.079613 (E_RNA) where: Base-Base interactions energy: -449.918 where: short stacking energy: -197.327 Base-Backbone interact. energy: -0.470 local terms energy: -214.691298 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 2.648 (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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -629.952474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.952474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.523853 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -168.756 Base-Backbone interact. energy: 0.635 local terms energy: -198.948393 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -613.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.730850 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -158.630 Base-Backbone interact. energy: 0.455 local terms energy: -199.497155 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.290 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -836.946488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.946488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.302568 (E_RNA) where: Base-Base interactions energy: -583.951 where: short stacking energy: -244.346 Base-Backbone interact. energy: -0.148 local terms energy: -254.203607 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -67.501 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: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -814.879383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.879383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.724091 (E_RNA) where: Base-Base interactions energy: -559.449 where: short stacking energy: -227.190 Base-Backbone interact. energy: -0.427 local terms energy: -255.847952 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -67.501 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -773.817743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.817743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.068962 (E_RNA) where: Base-Base interactions energy: -533.297 where: short stacking energy: -229.985 Base-Backbone interact. energy: 0.296 local terms energy: -241.068122 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -760.776189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.776189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.409448 (E_RNA) where: Base-Base interactions energy: -509.282 where: short stacking energy: -226.201 Base-Backbone interact. energy: 0.447 local terms energy: -254.573894 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -69.943 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -750.552420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.552420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.886961 (E_RNA) where: Base-Base interactions energy: -511.372 where: short stacking energy: -220.346 Base-Backbone interact. energy: 0.441 local terms energy: -240.955392 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -740.265303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.265303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.821252 (E_RNA) where: Base-Base interactions energy: -501.621 where: short stacking energy: -213.374 Base-Backbone interact. energy: -0.066 local terms energy: -239.134565 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -67.101 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -698.527204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.527204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.976385 (E_RNA) where: Base-Base interactions energy: -477.991 where: short stacking energy: -194.606 Base-Backbone interact. energy: 0.436 local terms energy: -222.421572 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: 1.449 (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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -666.467857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.467857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.703440 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -190.313 Base-Backbone interact. energy: -0.857 local terms energy: -222.414587 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -636.132947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.132947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.501248 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -177.889 Base-Backbone interact. energy: -1.141 local terms energy: -198.705193 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 2.368 (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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -629.653525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.653525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.418965 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -186.024 Base-Backbone interact. energy: -0.584 local terms energy: -196.394380 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -848.205756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.205756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.203613 (E_RNA) where: Base-Base interactions energy: -581.770 where: short stacking energy: -249.211 Base-Backbone interact. energy: 0.160 local terms energy: -268.592910 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 1.998 (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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -822.880670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.880670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.976654 (E_RNA) where: Base-Base interactions energy: -562.947 where: short stacking energy: -240.440 Base-Backbone interact. energy: -0.305 local terms energy: -260.724623 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -68.775 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -792.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.850196 (E_RNA) where: Base-Base interactions energy: -543.672 where: short stacking energy: -242.471 Base-Backbone interact. energy: -0.275 local terms energy: -249.903229 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -68.734 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -759.962857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.962857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.604069 (E_RNA) where: Base-Base interactions energy: -512.438 where: short stacking energy: -227.377 Base-Backbone interact. energy: -0.408 local terms energy: -247.758283 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -746.056013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.791740 (E_RNA) where: Base-Base interactions energy: -523.267 where: short stacking energy: -221.025 Base-Backbone interact. energy: -0.534 local terms energy: -222.990194 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -69.049 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -734.050166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.050166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.512012 (E_RNA) where: Base-Base interactions energy: -504.299 where: short stacking energy: -209.761 Base-Backbone interact. energy: -0.156 local terms energy: -231.056986 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -56.141 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -703.503128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.503128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.208092 (E_RNA) where: Base-Base interactions energy: -479.342 where: short stacking energy: -192.285 Base-Backbone interact. energy: 0.912 local terms energy: -228.778724 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 3.705 (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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -674.232037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.232037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.399659 (E_RNA) where: Base-Base interactions energy: -456.120 where: short stacking energy: -200.017 Base-Backbone interact. energy: -1.208 local terms energy: -221.072393 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -58.530 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -648.719787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.719787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.187139 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -173.984 Base-Backbone interact. energy: -1.489 local terms energy: -203.582907 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 3.467 (S_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: 184 Temperature: 1.350000 Total energy: -618.640110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.640110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.740020 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -172.312 Base-Backbone interact. energy: 3.877 local terms energy: -208.428020 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -836.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.478003 (E_RNA) where: Base-Base interactions energy: -576.584 where: short stacking energy: -245.897 Base-Backbone interact. energy: -0.759 local terms energy: -261.134528 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -787.083680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.083680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.485288 (E_RNA) where: Base-Base interactions energy: -547.638 where: short stacking energy: -234.935 Base-Backbone interact. energy: -1.553 local terms energy: -238.294594 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -67.451 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -802.161824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.161824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.831804 (E_RNA) where: Base-Base interactions energy: -554.907 where: short stacking energy: -244.037 Base-Backbone interact. energy: 0.023 local terms energy: -248.947244 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -73.222 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -786.228853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.228853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.142593 (E_RNA) where: Base-Base interactions energy: -538.419 where: short stacking energy: -234.426 Base-Backbone interact. energy: -0.939 local terms energy: -248.784915 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -736.230082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.230082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.582726 (E_RNA) where: Base-Base interactions energy: -517.623 where: short stacking energy: -193.639 Base-Backbone interact. energy: -1.258 local terms energy: -217.701673 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -721.275630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.275630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.634686 (E_RNA) where: Base-Base interactions energy: -498.656 where: short stacking energy: -219.089 Base-Backbone interact. energy: -1.213 local terms energy: -223.765218 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -709.943319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.943319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.598897 (E_RNA) where: Base-Base interactions energy: -488.396 where: short stacking energy: -203.640 Base-Backbone interact. energy: 0.737 local terms energy: -223.939144 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -670.928149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.928149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.205464 (E_RNA) where: Base-Base interactions energy: -455.822 where: short stacking energy: -184.813 Base-Backbone interact. energy: -0.482 local terms energy: -214.901263 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -654.970624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.970624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.167302 (E_RNA) where: Base-Base interactions energy: -454.096 where: short stacking energy: -189.766 Base-Backbone interact. energy: 0.228 local terms energy: -203.299009 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -625.296169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.296169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.428487 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -179.846 Base-Backbone interact. energy: 0.962 local terms energy: -207.977156 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 2.132 (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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -840.122636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.122636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.927540 (E_RNA) where: Base-Base interactions energy: -595.441 where: short stacking energy: -254.845 Base-Backbone interact. energy: -1.370 local terms energy: -245.116566 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -71.221 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -824.032610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.998981 (E_RNA) where: Base-Base interactions energy: -560.624 where: short stacking energy: -256.436 Base-Backbone interact. energy: 0.940 local terms energy: -265.315050 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -73.210 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -790.838905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.838905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.322241 (E_RNA) where: Base-Base interactions energy: -543.350 where: short stacking energy: -238.349 Base-Backbone interact. energy: -1.019 local terms energy: -247.953925 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -784.447274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.447274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.814494 (E_RNA) where: Base-Base interactions energy: -538.450 where: short stacking energy: -223.347 Base-Backbone interact. energy: -1.652 local terms energy: -244.712938 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -726.320425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.320425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.834347 (E_RNA) where: Base-Base interactions energy: -483.205 where: short stacking energy: -200.659 Base-Backbone interact. energy: -0.357 local terms energy: -245.272543 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -725.664676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.664676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.146114 (E_RNA) where: Base-Base interactions energy: -493.658 where: short stacking energy: -212.600 Base-Backbone interact. energy: -0.248 local terms energy: -233.240477 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -68.322 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -680.809436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.809436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.287542 (E_RNA) where: Base-Base interactions energy: -463.542 where: short stacking energy: -191.457 Base-Backbone interact. energy: -1.454 local terms energy: -216.290858 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -646.151402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.151402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.282809 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -171.431 Base-Backbone interact. energy: 1.200 local terms energy: -222.400474 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -54.193 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -665.278534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.278534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.140871 (E_RNA) where: Base-Base interactions energy: -452.520 where: short stacking energy: -199.981 Base-Backbone interact. energy: 1.127 local terms energy: -214.748310 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -609.382564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.700078 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -168.052 Base-Backbone interact. energy: -1.065 local terms energy: -181.974342 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.700 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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -840.421577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.421577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.068586 (E_RNA) where: Base-Base interactions energy: -583.062 where: short stacking energy: -253.785 Base-Backbone interact. energy: -0.740 local terms energy: -258.266096 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -68.846 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -794.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.222700 (E_RNA) where: Base-Base interactions energy: -543.026 where: short stacking energy: -252.362 Base-Backbone interact. energy: -0.644 local terms energy: -252.553088 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -71.616 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -788.322701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.322701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.875442 (E_RNA) where: Base-Base interactions energy: -556.941 where: short stacking energy: -226.607 Base-Backbone interact. energy: -0.916 local terms energy: -231.018589 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -64.658 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: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -755.624592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.624592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.710841 (E_RNA) where: Base-Base interactions energy: -525.290 where: short stacking energy: -218.435 Base-Backbone interact. energy: -0.289 local terms energy: -231.131753 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -748.444672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.444672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.311672 (E_RNA) where: Base-Base interactions energy: -514.138 where: short stacking energy: -231.137 Base-Backbone interact. energy: -0.351 local terms energy: -235.822386 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -706.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.434651 (E_RNA) where: Base-Base interactions energy: -491.191 where: short stacking energy: -214.560 Base-Backbone interact. energy: 0.432 local terms energy: -216.676193 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -60.258 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: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -649.786941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.786941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.882252 (E_RNA) where: Base-Base interactions energy: -459.850 where: short stacking energy: -184.032 Base-Backbone interact. energy: -1.063 local terms energy: -193.968950 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -47.259 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -692.784821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.082719 (E_RNA) where: Base-Base interactions energy: -482.132 where: short stacking energy: -207.184 Base-Backbone interact. energy: -2.708 local terms energy: -210.242753 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -681.359983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.359983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.514640 (E_RNA) where: Base-Base interactions energy: -485.418 where: short stacking energy: -199.641 Base-Backbone interact. energy: -0.547 local terms energy: -197.549145 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -622.076653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.076653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.631056 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -179.791 Base-Backbone interact. energy: 0.854 local terms energy: -185.618787 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -849.957819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.957819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.996630 (E_RNA) where: Base-Base interactions energy: -586.597 where: short stacking energy: -241.698 Base-Backbone interact. energy: -0.781 local terms energy: -263.618638 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: 1.039 (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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -790.721579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.721579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.494762 (E_RNA) where: Base-Base interactions energy: -543.594 where: short stacking energy: -242.781 Base-Backbone interact. energy: -0.881 local terms energy: -248.019533 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -65.764 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -761.812350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.812350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.348405 (E_RNA) where: Base-Base interactions energy: -518.440 where: short stacking energy: -232.091 Base-Backbone interact. energy: 0.097 local terms energy: -245.004950 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -771.025348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.025348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.722069 (E_RNA) where: Base-Base interactions energy: -550.020 where: short stacking energy: -225.060 Base-Backbone interact. energy: -0.511 local terms energy: -221.190965 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -56.415 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -769.029679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.029679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.784777 (E_RNA) where: Base-Base interactions energy: -536.691 where: short stacking energy: -237.263 Base-Backbone interact. energy: -0.570 local terms energy: -233.524352 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -725.606634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.606634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.835462 (E_RNA) where: Base-Base interactions energy: -487.845 where: short stacking energy: -223.630 Base-Backbone interact. energy: -1.154 local terms energy: -238.836449 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -69.536 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -708.369962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.369962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.801445 (E_RNA) where: Base-Base interactions energy: -494.043 where: short stacking energy: -207.110 Base-Backbone interact. energy: -0.079 local terms energy: -216.678951 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -649.757846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.757846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.033251 (E_RNA) where: Base-Base interactions energy: -450.550 where: short stacking energy: -181.334 Base-Backbone interact. energy: -1.599 local terms energy: -198.884613 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -659.331531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.331531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.644977 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -184.067 Base-Backbone interact. energy: -0.804 local terms energy: -209.922724 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -580.559908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059124 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.045 local terms energy: -185.052861 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -854.046403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.046403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.210410 (E_RNA) where: Base-Base interactions energy: -594.992 where: short stacking energy: -242.386 Base-Backbone interact. energy: 1.607 local terms energy: -260.825407 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -784.413385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.413385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.234897 (E_RNA) where: Base-Base interactions energy: -541.176 where: short stacking energy: -228.991 Base-Backbone interact. energy: -0.505 local terms energy: -243.554021 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -61.126 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -767.657812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.657812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.091567 (E_RNA) where: Base-Base interactions energy: -509.207 where: short stacking energy: -217.974 Base-Backbone interact. energy: -0.956 local terms energy: -259.929115 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -66.503 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -776.100990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.100990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.943340 (E_RNA) where: Base-Base interactions energy: -533.578 where: short stacking energy: -221.401 Base-Backbone interact. energy: -1.069 local terms energy: -242.296080 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -55.842 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -751.324511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.324511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.900464 (E_RNA) where: Base-Base interactions energy: -513.119 where: short stacking energy: -223.013 Base-Backbone interact. energy: 0.011 local terms energy: -239.792536 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -721.390405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.390405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.022202 (E_RNA) where: Base-Base interactions energy: -496.051 where: short stacking energy: -212.356 Base-Backbone interact. energy: -0.078 local terms energy: -225.893110 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -691.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.886519 (E_RNA) where: Base-Base interactions energy: -468.792 where: short stacking energy: -209.171 Base-Backbone interact. energy: 4.428 local terms energy: -229.522063 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -687.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.718124 (E_RNA) where: Base-Base interactions energy: -508.110 where: short stacking energy: -223.070 Base-Backbone interact. energy: 0.061 local terms energy: -180.669210 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -57.694 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: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -666.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.194898 (E_RNA) where: Base-Base interactions energy: -451.981 where: short stacking energy: -180.201 Base-Backbone interact. energy: 0.204 local terms energy: -217.418100 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -53.164 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -610.556195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.556195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285368 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.585 local terms energy: -196.575295 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -43.083 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -850.084464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.084464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.390658 (E_RNA) where: Base-Base interactions energy: -587.972 where: short stacking energy: -247.600 Base-Backbone interact. energy: -0.109 local terms energy: -263.309682 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -794.965898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.965898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.384548 (E_RNA) where: Base-Base interactions energy: -543.026 where: short stacking energy: -230.521 Base-Backbone interact. energy: -0.618 local terms energy: -252.740347 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -66.030 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -798.552678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.552678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.532172 (E_RNA) where: Base-Base interactions energy: -557.947 where: short stacking energy: -237.054 Base-Backbone interact. energy: -0.314 local terms energy: -241.271092 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -65.413 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -757.239796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.239796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.129337 (E_RNA) where: Base-Base interactions energy: -532.234 where: short stacking energy: -218.160 Base-Backbone interact. energy: -0.546 local terms energy: -226.349717 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -751.984796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.984796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.630951 (E_RNA) where: Base-Base interactions energy: -519.314 where: short stacking energy: -225.587 Base-Backbone interact. energy: -0.466 local terms energy: -232.850504 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -739.932636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.932636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.286478 (E_RNA) where: Base-Base interactions energy: -506.685 where: short stacking energy: -218.857 Base-Backbone interact. energy: -1.659 local terms energy: -234.942605 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -699.698626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.698626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.835681 (E_RNA) where: Base-Base interactions energy: -477.521 where: short stacking energy: -201.143 Base-Backbone interact. energy: -1.259 local terms energy: -223.055244 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -53.278 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -682.265512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.265512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.647873 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -192.566 Base-Backbone interact. energy: -0.126 local terms energy: -224.627557 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -61.600 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: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -633.305658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.305658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.614162 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -190.093 Base-Backbone interact. energy: -0.048 local terms energy: -210.009382 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -622.286806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.286806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.515926 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -166.448 Base-Backbone interact. energy: 1.226 local terms energy: -188.699935 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -839.475678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.475678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.427526 (E_RNA) where: Base-Base interactions energy: -579.026 where: short stacking energy: -244.597 Base-Backbone interact. energy: -1.444 local terms energy: -260.957115 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -797.253624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.253624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.328833 (E_RNA) where: Base-Base interactions energy: -537.156 where: short stacking energy: -233.639 Base-Backbone interact. energy: -0.855 local terms energy: -260.317924 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -68.243 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -773.162638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.162638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.303948 (E_RNA) where: Base-Base interactions energy: -524.266 where: short stacking energy: -236.738 Base-Backbone interact. energy: -0.276 local terms energy: -249.761474 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -777.611156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.611156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.533830 (E_RNA) where: Base-Base interactions energy: -530.997 where: short stacking energy: -222.449 Base-Backbone interact. energy: -0.584 local terms energy: -248.953246 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -750.156510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.156510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.625816 (E_RNA) where: Base-Base interactions energy: -504.440 where: short stacking energy: -211.336 Base-Backbone interact. energy: -0.498 local terms energy: -247.687585 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -752.889646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.889646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.731867 (E_RNA) where: Base-Base interactions energy: -527.314 where: short stacking energy: -231.506 Base-Backbone interact. energy: -1.252 local terms energy: -226.165490 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -678.822586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.822586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.115862 (E_RNA) where: Base-Base interactions energy: -454.708 where: short stacking energy: -189.472 Base-Backbone interact. energy: 1.756 local terms energy: -227.164211 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -55.471 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -705.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.338422 (E_RNA) where: Base-Base interactions energy: -490.678 where: short stacking energy: -201.749 Base-Backbone interact. energy: 2.511 local terms energy: -219.171776 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -614.277522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.277522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.332005 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -162.887 Base-Backbone interact. energy: -1.239 local terms energy: -202.278492 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -657.764094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.764094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.423744 (E_RNA) where: Base-Base interactions energy: -465.520 where: short stacking energy: -159.284 Base-Backbone interact. energy: 2.364 local terms energy: -195.268259 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -824.790066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.790066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.827930 (E_RNA) where: Base-Base interactions energy: -571.853 where: short stacking energy: -240.853 Base-Backbone interact. energy: 1.697 local terms energy: -255.671893 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -68.523 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -804.344864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.344864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.734102 (E_RNA) where: Base-Base interactions energy: -566.673 where: short stacking energy: -241.356 Base-Backbone interact. energy: 1.861 local terms energy: -239.921844 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -64.292 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -802.376475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.376475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.076130 (E_RNA) where: Base-Base interactions energy: -566.059 where: short stacking energy: -227.170 Base-Backbone interact. energy: -1.077 local terms energy: -235.940682 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -63.902 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -766.805711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.805711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.040438 (E_RNA) where: Base-Base interactions energy: -535.285 where: short stacking energy: -233.038 Base-Backbone interact. energy: -0.468 local terms energy: -233.286980 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -65.871 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -753.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.909546 (E_RNA) where: Base-Base interactions energy: -509.483 where: short stacking energy: -204.823 Base-Backbone interact. energy: -0.245 local terms energy: -245.181547 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: 1.282 (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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -708.471514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.471514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.948978 (E_RNA) where: Base-Base interactions energy: -488.110 where: short stacking energy: -207.618 Base-Backbone interact. energy: -0.185 local terms energy: -221.654205 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 1.477 (S_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: 192 Temperature: 1.200000 Total energy: -727.951735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.951735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.682770 (E_RNA) where: Base-Base interactions energy: -493.350 where: short stacking energy: -224.208 Base-Backbone interact. energy: 1.874 local terms energy: -238.207454 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -679.021954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.021954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.152917 (E_RNA) where: Base-Base interactions energy: -451.556 where: short stacking energy: -191.329 Base-Backbone interact. energy: 0.755 local terms energy: -230.351909 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -668.762483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.762483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.430444 (E_RNA) where: Base-Base interactions energy: -481.069 where: short stacking energy: -188.792 Base-Backbone interact. energy: -0.335 local terms energy: -188.026345 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -639.778093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.778093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.554094 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -180.095 Base-Backbone interact. energy: -1.475 local terms energy: -204.755883 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -827.626441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.626441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.302639 (E_RNA) where: Base-Base interactions energy: -577.870 where: short stacking energy: -252.468 Base-Backbone interact. energy: -0.100 local terms energy: -252.331749 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -807.273810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.273810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.975529 (E_RNA) where: Base-Base interactions energy: -538.099 where: short stacking energy: -237.903 Base-Backbone interact. energy: -0.363 local terms energy: -269.514085 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -68.046 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -783.240696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.240696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.439789 (E_RNA) where: Base-Base interactions energy: -552.477 where: short stacking energy: -214.148 Base-Backbone interact. energy: 1.519 local terms energy: -232.482112 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -761.085123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.085123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.530399 (E_RNA) where: Base-Base interactions energy: -527.458 where: short stacking energy: -214.362 Base-Backbone interact. energy: 2.911 local terms energy: -236.983190 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -60.968 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -773.547981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.547981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.014301 (E_RNA) where: Base-Base interactions energy: -521.447 where: short stacking energy: -223.364 Base-Backbone interact. energy: -0.600 local terms energy: -252.967870 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -721.927346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.927346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.520408 (E_RNA) where: Base-Base interactions energy: -501.365 where: short stacking energy: -213.397 Base-Backbone interact. energy: 0.938 local terms energy: -223.093128 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -60.123 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -689.045904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.045904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.841335 (E_RNA) where: Base-Base interactions energy: -458.262 where: short stacking energy: -198.567 Base-Backbone interact. energy: 0.287 local terms energy: -232.866743 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -58.981 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -686.428288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.428288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.834263 (E_RNA) where: Base-Base interactions energy: -468.498 where: short stacking energy: -190.707 Base-Backbone interact. energy: -0.160 local terms energy: -220.176393 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -645.869526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.869526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.813661 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -169.166 Base-Backbone interact. energy: -1.268 local terms energy: -207.636856 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -47.344 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -644.866278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.866278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.931780 (E_RNA) where: Base-Base interactions energy: -449.173 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.320 local terms energy: -197.439529 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -845.374705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.374705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.174225 (E_RNA) where: Base-Base interactions energy: -574.748 where: short stacking energy: -247.006 Base-Backbone interact. energy: -0.828 local terms energy: -271.598014 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -804.247800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.247800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.738786 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -231.205 Base-Backbone interact. energy: -0.472 local terms energy: -252.542993 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -770.745552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.745552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.554027 (E_RNA) where: Base-Base interactions energy: -555.297 where: short stacking energy: -222.509 Base-Backbone interact. energy: -0.317 local terms energy: -216.940601 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -57.141 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -764.625166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.625166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.701058 (E_RNA) where: Base-Base interactions energy: -524.475 where: short stacking energy: -229.855 Base-Backbone interact. energy: -0.093 local terms energy: -241.132586 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -72.313 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -754.856193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.856193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.543131 (E_RNA) where: Base-Base interactions energy: -494.162 where: short stacking energy: -234.706 Base-Backbone interact. energy: -0.043 local terms energy: -263.338155 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -734.547504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.547504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.540205 (E_RNA) where: Base-Base interactions energy: -527.283 where: short stacking energy: -216.074 Base-Backbone interact. energy: -0.742 local terms energy: -209.515211 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -689.413886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.413886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.188204 (E_RNA) where: Base-Base interactions energy: -461.979 where: short stacking energy: -202.336 Base-Backbone interact. energy: -1.058 local terms energy: -227.150894 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -672.777656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.777656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.861809 (E_RNA) where: Base-Base interactions energy: -472.881 where: short stacking energy: -187.158 Base-Backbone interact. energy: 0.667 local terms energy: -202.647412 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -60.739 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -619.708258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.708258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.906578 (E_RNA) where: Base-Base interactions energy: -442.569 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.618 local terms energy: -177.719783 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -640.195810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.195810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.892487 (E_RNA) where: Base-Base interactions energy: -447.962 where: short stacking energy: -172.495 Base-Backbone interact. energy: -1.421 local terms energy: -191.509594 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -842.481581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.481581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.685270 (E_RNA) where: Base-Base interactions energy: -567.002 where: short stacking energy: -244.206 Base-Backbone interact. energy: -0.660 local terms energy: -276.022585 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -70.844 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -823.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.284847 (E_RNA) where: Base-Base interactions energy: -570.566 where: short stacking energy: -243.812 Base-Backbone interact. energy: -0.264 local terms energy: -253.455072 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -784.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.860062 (E_RNA) where: Base-Base interactions energy: -536.507 where: short stacking energy: -224.520 Base-Backbone interact. energy: -1.259 local terms energy: -249.094794 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -781.646471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.646471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.663970 (E_RNA) where: Base-Base interactions energy: -526.198 where: short stacking energy: -224.345 Base-Backbone interact. energy: -0.466 local terms energy: -256.000634 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -752.251407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.251407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.104935 (E_RNA) where: Base-Base interactions energy: -519.382 where: short stacking energy: -220.403 Base-Backbone interact. energy: 0.757 local terms energy: -234.479968 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -683.658815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.658815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.326026 (E_RNA) where: Base-Base interactions energy: -462.426 where: short stacking energy: -184.530 Base-Backbone interact. energy: -0.646 local terms energy: -222.254151 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -52.835 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -704.782979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.782979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.402418 (E_RNA) where: Base-Base interactions energy: -483.599 where: short stacking energy: -200.471 Base-Backbone interact. energy: 0.541 local terms energy: -222.344805 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -55.492 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -686.047079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.047079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.980362 (E_RNA) where: Base-Base interactions energy: -477.471 where: short stacking energy: -201.858 Base-Backbone interact. energy: -1.830 local terms energy: -208.680050 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -610.316640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.316640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670050 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.853 local terms energy: -190.686756 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -37.839 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -607.932780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.932780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868758 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -181.804 Base-Backbone interact. energy: -0.163 local terms energy: -193.777126 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -825.829860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.829860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.559967 (E_RNA) where: Base-Base interactions energy: -571.697 where: short stacking energy: -232.870 Base-Backbone interact. energy: -0.852 local terms energy: -254.011188 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -67.911 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -836.944744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.944744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.282815 (E_RNA) where: Base-Base interactions energy: -564.301 where: short stacking energy: -243.005 Base-Backbone interact. energy: -0.740 local terms energy: -273.241476 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -782.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.888960 (E_RNA) where: Base-Base interactions energy: -531.524 where: short stacking energy: -235.002 Base-Backbone interact. energy: -0.047 local terms energy: -252.318653 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -70.741 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -777.062919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.062919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.371544 (E_RNA) where: Base-Base interactions energy: -549.393 where: short stacking energy: -233.635 Base-Backbone interact. energy: -1.834 local terms energy: -227.143637 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -726.470443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.470443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.968074 (E_RNA) where: Base-Base interactions energy: -495.611 where: short stacking energy: -215.662 Base-Backbone interact. energy: -0.341 local terms energy: -233.015477 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -722.283396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.283396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.451110 (E_RNA) where: Base-Base interactions energy: -494.949 where: short stacking energy: -204.097 Base-Backbone interact. energy: -0.336 local terms energy: -228.166455 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -710.878044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.878044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.285390 (E_RNA) where: Base-Base interactions energy: -498.989 where: short stacking energy: -206.858 Base-Backbone interact. energy: -1.463 local terms energy: -212.833511 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -60.624 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -693.012259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.012259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.608740 (E_RNA) where: Base-Base interactions energy: -485.810 where: short stacking energy: -194.798 Base-Backbone interact. energy: -0.737 local terms energy: -207.062359 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -55.426 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -597.201429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.500189 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -172.097 Base-Backbone interact. energy: 1.967 local terms energy: -184.712228 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -35.099 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -582.669973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545263 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -153.449 Base-Backbone interact. energy: -2.517 local terms energy: -175.729918 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -39.153 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -825.333338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.333338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.844288 (E_RNA) where: Base-Base interactions energy: -574.914 where: short stacking energy: -231.004 Base-Backbone interact. energy: -1.804 local terms energy: -249.125958 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -830.703405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.703405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.233997 (E_RNA) where: Base-Base interactions energy: -570.020 where: short stacking energy: -245.003 Base-Backbone interact. energy: -0.365 local terms energy: -261.848273 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -73.856 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -793.225899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.225899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.943556 (E_RNA) where: Base-Base interactions energy: -538.754 where: short stacking energy: -248.286 Base-Backbone interact. energy: -0.146 local terms energy: -258.043374 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -81.775 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -770.266486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.266486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.819395 (E_RNA) where: Base-Base interactions energy: -537.004 where: short stacking energy: -232.665 Base-Backbone interact. energy: -2.037 local terms energy: -235.778347 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -738.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.355549 (E_RNA) where: Base-Base interactions energy: -511.592 where: short stacking energy: -224.350 Base-Backbone interact. energy: -0.939 local terms energy: -226.825402 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -65.419 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -715.336783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.336783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.488254 (E_RNA) where: Base-Base interactions energy: -495.915 where: short stacking energy: -208.389 Base-Backbone interact. energy: -0.996 local terms energy: -220.577633 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -704.757590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.757590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.139078 (E_RNA) where: Base-Base interactions energy: -500.745 where: short stacking energy: -196.280 Base-Backbone interact. energy: 0.053 local terms energy: -204.447450 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -687.515235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.515235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.239706 (E_RNA) where: Base-Base interactions energy: -479.197 where: short stacking energy: -194.589 Base-Backbone interact. energy: -0.907 local terms energy: -211.135430 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -61.043 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -593.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410533 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -160.593 Base-Backbone interact. energy: -1.530 local terms energy: -178.261792 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -590.203782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.438599 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.368 local terms energy: -180.018197 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -35.282 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -828.431892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.431892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.651877 (E_RNA) where: Base-Base interactions energy: -565.652 where: short stacking energy: -243.301 Base-Backbone interact. energy: -0.957 local terms energy: -262.042988 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -820.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.855002 (E_RNA) where: Base-Base interactions energy: -559.682 where: short stacking energy: -243.351 Base-Backbone interact. energy: -0.298 local terms energy: -261.874389 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -68.931 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -794.401231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.401231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.691444 (E_RNA) where: Base-Base interactions energy: -549.250 where: short stacking energy: -228.473 Base-Backbone interact. energy: 0.209 local terms energy: -246.649777 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 1.290 (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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -753.863679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.863679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.273257 (E_RNA) where: Base-Base interactions energy: -500.646 where: short stacking energy: -213.445 Base-Backbone interact. energy: -0.504 local terms energy: -256.122643 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 3.410 (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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -763.630516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.630516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.949590 (E_RNA) where: Base-Base interactions energy: -526.227 where: short stacking energy: -216.619 Base-Backbone interact. energy: -1.023 local terms energy: -238.700212 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -734.186445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.186445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.214225 (E_RNA) where: Base-Base interactions energy: -499.081 where: short stacking energy: -235.792 Base-Backbone interact. energy: 0.553 local terms energy: -236.686602 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -68.933 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -705.407387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.407387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.380689 (E_RNA) where: Base-Base interactions energy: -493.874 where: short stacking energy: -214.795 Base-Backbone interact. energy: 1.119 local terms energy: -213.625867 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -686.337795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.997474 (E_RNA) where: Base-Base interactions energy: -475.457 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.340 local terms energy: -212.200459 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -570.674593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767898 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -143.801 Base-Backbone interact. energy: 0.793 local terms energy: -177.246776 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -586.027767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442652 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.996 local terms energy: -173.188099 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -832.518871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.518871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.996631 (E_RNA) where: Base-Base interactions energy: -569.317 where: short stacking energy: -236.036 Base-Backbone interact. energy: -0.195 local terms energy: -263.484239 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -73.246 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -824.328670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.328670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.026377 (E_RNA) where: Base-Base interactions energy: -552.348 where: short stacking energy: -245.426 Base-Backbone interact. energy: 0.262 local terms energy: -274.940009 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 2.698 (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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -790.798934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.798934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.412637 (E_RNA) where: Base-Base interactions energy: -542.379 where: short stacking energy: -235.176 Base-Backbone interact. energy: -0.408 local terms energy: -251.626120 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -756.625070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.625070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.783981 (E_RNA) where: Base-Base interactions energy: -524.487 where: short stacking energy: -233.001 Base-Backbone interact. energy: -0.851 local terms energy: -233.445466 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -739.179260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.179260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.082211 (E_RNA) where: Base-Base interactions energy: -493.012 where: short stacking energy: -219.295 Base-Backbone interact. energy: -0.385 local terms energy: -247.684715 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -718.763499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.763499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.109935 (E_RNA) where: Base-Base interactions energy: -491.447 where: short stacking energy: -211.832 Base-Backbone interact. energy: 0.798 local terms energy: -228.461135 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -709.237877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.237877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.761746 (E_RNA) where: Base-Base interactions energy: -509.852 where: short stacking energy: -207.103 Base-Backbone interact. energy: -0.201 local terms energy: -199.709604 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -708.730438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.730438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.501123 (E_RNA) where: Base-Base interactions energy: -479.413 where: short stacking energy: -202.427 Base-Backbone interact. energy: 0.773 local terms energy: -231.861558 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -616.344759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.344759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.894181 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -166.466 Base-Backbone interact. energy: -2.880 local terms energy: -184.871136 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -44.717 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -589.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374552 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.811 local terms energy: -173.121908 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -40.708 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -835.870628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.870628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.185149 (E_RNA) where: Base-Base interactions energy: -575.834 where: short stacking energy: -246.297 Base-Backbone interact. energy: -0.421 local terms energy: -259.930272 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -814.934325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.934325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.028270 (E_RNA) where: Base-Base interactions energy: -560.059 where: short stacking energy: -236.618 Base-Backbone interact. energy: 2.497 local terms energy: -259.466914 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -804.311720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.311720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.275270 (E_RNA) where: Base-Base interactions energy: -554.948 where: short stacking energy: -226.201 Base-Backbone interact. energy: -0.349 local terms energy: -251.978562 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -765.923520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.923520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.592305 (E_RNA) where: Base-Base interactions energy: -517.628 where: short stacking energy: -222.779 Base-Backbone interact. energy: -1.027 local terms energy: -248.937178 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -718.109750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.109750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.933053 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -218.424 Base-Backbone interact. energy: -0.549 local terms energy: -224.636546 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -705.556178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.556178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.787849 (E_RNA) where: Base-Base interactions energy: -473.546 where: short stacking energy: -206.544 Base-Backbone interact. energy: -0.737 local terms energy: -233.505011 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -59.853 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -710.205857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.205857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.806114 (E_RNA) where: Base-Base interactions energy: -496.500 where: short stacking energy: -203.625 Base-Backbone interact. energy: -0.279 local terms energy: -216.026853 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -703.771088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.771088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.647624 (E_RNA) where: Base-Base interactions energy: -495.709 where: short stacking energy: -195.932 Base-Backbone interact. energy: 0.617 local terms energy: -210.556556 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -634.616455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.616455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.061638 (E_RNA) where: Base-Base interactions energy: -440.128 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.753 local terms energy: -196.180336 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -620.736045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.736045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.738898 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.344 local terms energy: -200.873724 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -831.980871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.980871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.303228 (E_RNA) where: Base-Base interactions energy: -564.507 where: short stacking energy: -248.689 Base-Backbone interact. energy: -0.287 local terms energy: -267.509631 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -76.644 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -827.731536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.731536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.278032 (E_RNA) where: Base-Base interactions energy: -574.951 where: short stacking energy: -253.624 Base-Backbone interact. energy: -0.201 local terms energy: -253.126030 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -796.555526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.555526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.302722 (E_RNA) where: Base-Base interactions energy: -548.746 where: short stacking energy: -232.396 Base-Backbone interact. energy: -0.333 local terms energy: -249.224388 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -758.763874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.763874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.993746 (E_RNA) where: Base-Base interactions energy: -510.963 where: short stacking energy: -211.277 Base-Backbone interact. energy: 1.275 local terms energy: -249.305685 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -736.106708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.106708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.064475 (E_RNA) where: Base-Base interactions energy: -503.299 where: short stacking energy: -204.017 Base-Backbone interact. energy: 0.050 local terms energy: -234.815427 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 1.958 (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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -730.365757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.365757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.355556 (E_RNA) where: Base-Base interactions energy: -503.974 where: short stacking energy: -200.984 Base-Backbone interact. energy: -0.791 local terms energy: -226.590671 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -61.559 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: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -701.627520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.627520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.581291 (E_RNA) where: Base-Base interactions energy: -473.761 where: short stacking energy: -193.791 Base-Backbone interact. energy: -1.148 local terms energy: -227.672182 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -660.824841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.321267 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -180.309 Base-Backbone interact. energy: -0.422 local terms energy: -222.453575 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -686.155047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.155047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.445276 (E_RNA) where: Base-Base interactions energy: -478.522 where: short stacking energy: -197.866 Base-Backbone interact. energy: -0.457 local terms energy: -208.465974 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 1.290 (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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -609.134669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.172292 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -188.992 Base-Backbone interact. energy: -1.846 local terms energy: -162.278519 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -823.456039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.456039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469996 (E_RNA) where: Base-Base interactions energy: -562.410 where: short stacking energy: -238.714 Base-Backbone interact. energy: -0.646 local terms energy: -261.413824 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -807.993508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.993508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.086109 (E_RNA) where: Base-Base interactions energy: -556.849 where: short stacking energy: -252.276 Base-Backbone interact. energy: -0.458 local terms energy: -251.779311 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -795.218898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.218898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.635064 (E_RNA) where: Base-Base interactions energy: -561.397 where: short stacking energy: -231.386 Base-Backbone interact. energy: -0.049 local terms energy: -235.189316 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -64.796 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -773.605181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.605181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.096347 (E_RNA) where: Base-Base interactions energy: -515.531 where: short stacking energy: -226.284 Base-Backbone interact. energy: -1.164 local terms energy: -258.401621 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -757.667710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.667710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.039314 (E_RNA) where: Base-Base interactions energy: -527.658 where: short stacking energy: -220.916 Base-Backbone interact. energy: -0.941 local terms energy: -231.440377 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -737.424175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.424175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.101293 (E_RNA) where: Base-Base interactions energy: -517.608 where: short stacking energy: -219.456 Base-Backbone interact. energy: -1.604 local terms energy: -219.890021 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -59.076 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -697.594071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.594071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.600166 (E_RNA) where: Base-Base interactions energy: -475.607 where: short stacking energy: -195.614 Base-Backbone interact. energy: -1.286 local terms energy: -221.707312 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -56.529 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -638.746146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.746146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.701559 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.851 local terms energy: -209.732042 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -661.942401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.942401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.430414 (E_RNA) where: Base-Base interactions energy: -480.620 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.591 local terms energy: -182.219565 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -601.127079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.127079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661869 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -173.992 Base-Backbone interact. energy: 0.142 local terms energy: -196.767212 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -839.169341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.169341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.095472 (E_RNA) where: Base-Base interactions energy: -588.114 where: short stacking energy: -247.249 Base-Backbone interact. energy: -1.854 local terms energy: -251.127831 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 1.926 (S_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: 203 Temperature: 0.950000 Total energy: -828.230589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.230589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.944822 (E_RNA) where: Base-Base interactions energy: -578.326 where: short stacking energy: -243.698 Base-Backbone interact. energy: 0.379 local terms energy: -250.997611 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -58.604 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -785.685814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.685814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.860148 (E_RNA) where: Base-Base interactions energy: -542.903 where: short stacking energy: -231.015 Base-Backbone interact. energy: -0.650 local terms energy: -243.307241 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -771.925964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.925964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.581007 (E_RNA) where: Base-Base interactions energy: -539.056 where: short stacking energy: -224.413 Base-Backbone interact. energy: 1.728 local terms energy: -236.252258 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -758.476152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.476152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.242110 (E_RNA) where: Base-Base interactions energy: -509.021 where: short stacking energy: -219.800 Base-Backbone interact. energy: -0.033 local terms energy: -251.187292 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -714.407414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.407414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.821970 (E_RNA) where: Base-Base interactions energy: -482.821 where: short stacking energy: -197.599 Base-Backbone interact. energy: -1.667 local terms energy: -232.333447 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -56.983 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -699.469462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.469462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.874471 (E_RNA) where: Base-Base interactions energy: -487.527 where: short stacking energy: -211.923 Base-Backbone interact. energy: -1.275 local terms energy: -213.071789 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -699.663235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.663235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.691232 (E_RNA) where: Base-Base interactions energy: -475.756 where: short stacking energy: -203.979 Base-Backbone interact. energy: 0.251 local terms energy: -225.186207 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -63.084 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -655.866312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.866312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.488448 (E_RNA) where: Base-Base interactions energy: -454.845 where: short stacking energy: -203.821 Base-Backbone interact. energy: 0.927 local terms energy: -202.570296 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -606.011516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.497027 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -169.068 Base-Backbone interact. energy: 0.004 local terms energy: -206.866433 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -843.859206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.859206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.333848 (E_RNA) where: Base-Base interactions energy: -586.708 where: short stacking energy: -245.507 Base-Backbone interact. energy: -0.187 local terms energy: -258.438746 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -814.087864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.087864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.362242 (E_RNA) where: Base-Base interactions energy: -576.029 where: short stacking energy: -238.431 Base-Backbone interact. energy: -1.086 local terms energy: -237.247030 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -799.829950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.829950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.986877 (E_RNA) where: Base-Base interactions energy: -548.212 where: short stacking energy: -246.079 Base-Backbone interact. energy: -1.090 local terms energy: -252.684319 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -72.090 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -754.564693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.564693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.218603 (E_RNA) where: Base-Base interactions energy: -520.046 where: short stacking energy: -217.911 Base-Backbone interact. energy: 0.434 local terms energy: -236.606393 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -738.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.429920 (E_RNA) where: Base-Base interactions energy: -492.923 where: short stacking energy: -214.260 Base-Backbone interact. energy: -1.384 local terms energy: -247.122580 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -707.868172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.868172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.492371 (E_RNA) where: Base-Base interactions energy: -484.013 where: short stacking energy: -213.265 Base-Backbone interact. energy: -1.353 local terms energy: -225.126287 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -698.272062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.272062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.272070 (E_RNA) where: Base-Base interactions energy: -483.320 where: short stacking energy: -207.675 Base-Backbone interact. energy: -1.719 local terms energy: -215.232540 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 2.000 (S_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: 204 Temperature: 1.250000 Total energy: -698.759023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.759023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.681645 (E_RNA) where: Base-Base interactions energy: -475.806 where: short stacking energy: -196.394 Base-Backbone interact. energy: -0.218 local terms energy: -224.657099 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -634.461496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.461496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.860299 (E_RNA) where: Base-Base interactions energy: -443.276 where: short stacking energy: -172.906 Base-Backbone interact. energy: 1.893 local terms energy: -200.477936 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -639.997952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.997952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.582011 (E_RNA) where: Base-Base interactions energy: -452.304 where: short stacking energy: -196.703 Base-Backbone interact. energy: -0.267 local terms energy: -189.010493 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -859.435407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.435407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.970249 (E_RNA) where: Base-Base interactions energy: -591.180 where: short stacking energy: -261.827 Base-Backbone interact. energy: -0.636 local terms energy: -269.154227 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: 1.535 (S_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: 205 Temperature: 0.950000 Total energy: -790.923678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.923678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.523883 (E_RNA) where: Base-Base interactions energy: -541.975 where: short stacking energy: -233.080 Base-Backbone interact. energy: -0.800 local terms energy: -249.749334 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -801.601474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.601474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.509292 (E_RNA) where: Base-Base interactions energy: -549.862 where: short stacking energy: -229.099 Base-Backbone interact. energy: 3.827 local terms energy: -256.474165 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -62.723 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -746.167499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.167499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.541709 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -208.110 Base-Backbone interact. energy: -0.065 local terms energy: -235.954477 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -58.328 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -737.067140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.067140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.601215 (E_RNA) where: Base-Base interactions energy: -513.105 where: short stacking energy: -209.092 Base-Backbone interact. energy: 1.635 local terms energy: -227.130975 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -717.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.806374 (E_RNA) where: Base-Base interactions energy: -495.930 where: short stacking energy: -226.371 Base-Backbone interact. energy: 2.047 local terms energy: -224.923827 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -60.073 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -707.193619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.193619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.593258 (E_RNA) where: Base-Base interactions energy: -504.435 where: short stacking energy: -203.417 Base-Backbone interact. energy: -0.402 local terms energy: -203.756624 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -52.260 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -687.158273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.158273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.851254 (E_RNA) where: Base-Base interactions energy: -485.770 where: short stacking energy: -187.385 Base-Backbone interact. energy: -0.393 local terms energy: -201.687909 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -598.295954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533128 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -169.756 Base-Backbone interact. energy: -1.322 local terms energy: -176.878627 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -612.372125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.372125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.628807 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.482 local terms energy: -192.722472 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -839.598088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.598088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.487690 (E_RNA) where: Base-Base interactions energy: -576.060 where: short stacking energy: -244.751 Base-Backbone interact. energy: -0.426 local terms energy: -265.002622 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -787.429930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.429930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.678744 (E_RNA) where: Base-Base interactions energy: -538.715 where: short stacking energy: -211.308 Base-Backbone interact. energy: -0.329 local terms energy: -248.634345 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -801.504958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.504958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.859069 (E_RNA) where: Base-Base interactions energy: -576.300 where: short stacking energy: -246.898 Base-Backbone interact. energy: 1.390 local terms energy: -228.948718 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -761.372449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.372449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.864031 (E_RNA) where: Base-Base interactions energy: -525.362 where: short stacking energy: -230.278 Base-Backbone interact. energy: 1.626 local terms energy: -238.128939 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -752.066553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.066553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.754582 (E_RNA) where: Base-Base interactions energy: -528.947 where: short stacking energy: -210.561 Base-Backbone interact. energy: -0.104 local terms energy: -223.703253 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -727.219440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.219440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.196598 (E_RNA) where: Base-Base interactions energy: -503.002 where: short stacking energy: -216.716 Base-Backbone interact. energy: -0.931 local terms energy: -224.263944 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -63.808 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: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -706.462555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.462555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.406480 (E_RNA) where: Base-Base interactions energy: -495.026 where: short stacking energy: -187.102 Base-Backbone interact. energy: 0.376 local terms energy: -212.756366 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -59.792 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: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -685.517140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.517140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.130535 (E_RNA) where: Base-Base interactions energy: -471.353 where: short stacking energy: -189.172 Base-Backbone interact. energy: 1.456 local terms energy: -216.233266 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -55.486 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -602.438878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047574 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.761 local terms energy: -199.222289 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -48.036 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -574.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952730 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.910 local terms energy: -192.186576 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -36.681 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: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -827.157008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.157008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.657090 (E_RNA) where: Base-Base interactions energy: -560.533 where: short stacking energy: -257.537 Base-Backbone interact. energy: -0.172 local terms energy: -267.952065 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -70.551 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: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -822.158032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.158032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.090451 (E_RNA) where: Base-Base interactions energy: -570.319 where: short stacking energy: -248.518 Base-Backbone interact. energy: -0.395 local terms energy: -253.376279 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -73.394 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -797.495857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.495857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.922661 (E_RNA) where: Base-Base interactions energy: -547.013 where: short stacking energy: -227.041 Base-Backbone interact. energy: -0.502 local terms energy: -250.407271 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -774.428522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.428522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.252921 (E_RNA) where: Base-Base interactions energy: -538.117 where: short stacking energy: -219.416 Base-Backbone interact. energy: -0.713 local terms energy: -236.422929 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -59.235 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -739.867572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.867572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.909940 (E_RNA) where: Base-Base interactions energy: -512.382 where: short stacking energy: -198.770 Base-Backbone interact. energy: -0.528 local terms energy: -229.000554 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -730.058585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.058585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.730824 (E_RNA) where: Base-Base interactions energy: -512.462 where: short stacking energy: -204.196 Base-Backbone interact. energy: -0.337 local terms energy: -217.931661 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -714.948600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.948600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.337058 (E_RNA) where: Base-Base interactions energy: -499.723 where: short stacking energy: -220.573 Base-Backbone interact. energy: 0.363 local terms energy: -216.977266 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -727.323431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.323431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.973063 (E_RNA) where: Base-Base interactions energy: -510.028 where: short stacking energy: -215.922 Base-Backbone interact. energy: -0.507 local terms energy: -218.437246 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -638.856012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.856012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.752043 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -184.841 Base-Backbone interact. energy: -1.057 local terms energy: -213.135722 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -55.339 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -591.287493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846827 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -167.596 Base-Backbone interact. energy: 0.072 local terms energy: -165.696591 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -825.347733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.347733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.025666 (E_RNA) where: Base-Base interactions energy: -576.214 where: short stacking energy: -240.444 Base-Backbone interact. energy: -0.119 local terms energy: -251.691976 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -75.249 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -821.077842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.077842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.288078 (E_RNA) where: Base-Base interactions energy: -554.370 where: short stacking energy: -258.493 Base-Backbone interact. energy: 0.296 local terms energy: -268.213500 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -74.714 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -787.931143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.931143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.624281 (E_RNA) where: Base-Base interactions energy: -567.255 where: short stacking energy: -225.182 Base-Backbone interact. energy: 0.002 local terms energy: -221.371568 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -54.885 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -780.037469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.037469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.721631 (E_RNA) where: Base-Base interactions energy: -544.602 where: short stacking energy: -221.980 Base-Backbone interact. energy: -0.375 local terms energy: -237.744789 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -725.913746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.913746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.047405 (E_RNA) where: Base-Base interactions energy: -499.525 where: short stacking energy: -208.967 Base-Backbone interact. energy: -0.454 local terms energy: -227.068800 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -730.541358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.541358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.113918 (E_RNA) where: Base-Base interactions energy: -504.123 where: short stacking energy: -205.854 Base-Backbone interact. energy: 0.326 local terms energy: -228.316890 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -715.172127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.172127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.513028 (E_RNA) where: Base-Base interactions energy: -487.192 where: short stacking energy: -218.669 Base-Backbone interact. energy: -0.687 local terms energy: -228.633566 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -62.797 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: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -667.641378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.641378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.752517 (E_RNA) where: Base-Base interactions energy: -459.186 where: short stacking energy: -178.969 Base-Backbone interact. energy: -0.150 local terms energy: -209.416353 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -623.770074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.770074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.158420 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -182.285 Base-Backbone interact. energy: -1.480 local terms energy: -181.011139 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -582.215648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.215648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401311 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -163.880 Base-Backbone interact. energy: 1.071 local terms energy: -186.786332 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -37.161 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -839.246505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.246505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.293263 (E_RNA) where: Base-Base interactions energy: -573.987 where: short stacking energy: -247.546 Base-Backbone interact. energy: -0.084 local terms energy: -267.221962 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -833.308366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.308366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.177955 (E_RNA) where: Base-Base interactions energy: -579.131 where: short stacking energy: -253.780 Base-Backbone interact. energy: -0.388 local terms energy: -255.658818 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -73.716 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -801.428888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.428888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.455262 (E_RNA) where: Base-Base interactions energy: -564.294 where: short stacking energy: -241.322 Base-Backbone interact. energy: -0.567 local terms energy: -238.594091 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -790.781524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.781524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.291962 (E_RNA) where: Base-Base interactions energy: -543.530 where: short stacking energy: -240.439 Base-Backbone interact. energy: -0.356 local terms energy: -248.404980 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -68.984 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -731.946934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.946934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.552621 (E_RNA) where: Base-Base interactions energy: -495.805 where: short stacking energy: -216.100 Base-Backbone interact. energy: 0.025 local terms energy: -236.773067 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -730.938425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.938425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.197506 (E_RNA) where: Base-Base interactions energy: -506.642 where: short stacking energy: -208.747 Base-Backbone interact. energy: -0.570 local terms energy: -224.985523 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -690.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.881643 (E_RNA) where: Base-Base interactions energy: -467.804 where: short stacking energy: -199.135 Base-Backbone interact. energy: -0.602 local terms energy: -226.475633 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -59.262 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -684.545796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.545796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.818569 (E_RNA) where: Base-Base interactions energy: -454.014 where: short stacking energy: -193.128 Base-Backbone interact. energy: -0.442 local terms energy: -231.362546 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 1.273 (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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -617.080486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.080486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.114824 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -160.595 Base-Backbone interact. energy: 0.281 local terms energy: -184.387228 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 1.034 (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: 209 Temperature: 1.350000 Total energy: -570.527855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609955 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.910 local terms energy: -180.194124 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -830.751012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.751012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.001757 (E_RNA) where: Base-Base interactions energy: -578.652 where: short stacking energy: -255.457 Base-Backbone interact. energy: -0.478 local terms energy: -253.872230 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -814.988355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.988355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.461976 (E_RNA) where: Base-Base interactions energy: -560.540 where: short stacking energy: -229.040 Base-Backbone interact. energy: -0.610 local terms energy: -254.311414 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -800.729528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.840048 (E_RNA) where: Base-Base interactions energy: -548.486 where: short stacking energy: -229.466 Base-Backbone interact. energy: -0.330 local terms energy: -254.024010 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -71.954 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -786.112410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.112410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.739021 (E_RNA) where: Base-Base interactions energy: -552.723 where: short stacking energy: -229.110 Base-Backbone interact. energy: -0.348 local terms energy: -234.668119 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -754.945897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.945897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.342393 (E_RNA) where: Base-Base interactions energy: -519.615 where: short stacking energy: -211.502 Base-Backbone interact. energy: -0.263 local terms energy: -236.464662 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 1.396 (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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -706.420171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.420171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.862548 (E_RNA) where: Base-Base interactions energy: -483.797 where: short stacking energy: -199.255 Base-Backbone interact. energy: -0.535 local terms energy: -222.530673 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -695.578159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.578159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.484417 (E_RNA) where: Base-Base interactions energy: -489.160 where: short stacking energy: -191.280 Base-Backbone interact. energy: 2.457 local terms energy: -211.781711 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -48.890 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -676.669429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.669429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.583118 (E_RNA) where: Base-Base interactions energy: -482.073 where: short stacking energy: -194.992 Base-Backbone interact. energy: -2.175 local terms energy: -195.335548 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -55.469 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -626.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.915532 (E_RNA) where: Base-Base interactions energy: -451.489 where: short stacking energy: -179.130 Base-Backbone interact. energy: 1.649 local terms energy: -177.075696 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -600.413751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393700 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -166.835 Base-Backbone interact. energy: 0.137 local terms energy: -179.719519 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -831.778382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.778382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.669071 (E_RNA) where: Base-Base interactions energy: -566.186 where: short stacking energy: -242.543 Base-Backbone interact. energy: 0.154 local terms energy: -267.637534 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -817.604076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.604076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.405108 (E_RNA) where: Base-Base interactions energy: -571.450 where: short stacking energy: -234.116 Base-Backbone interact. energy: -0.751 local terms energy: -247.204642 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -812.387071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.387071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.988336 (E_RNA) where: Base-Base interactions energy: -569.693 where: short stacking energy: -247.378 Base-Backbone interact. energy: -0.859 local terms energy: -243.436868 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -788.435380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.435380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.513379 (E_RNA) where: Base-Base interactions energy: -535.344 where: short stacking energy: -233.951 Base-Backbone interact. energy: 0.839 local terms energy: -255.008156 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -67.071 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -735.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.942072 (E_RNA) where: Base-Base interactions energy: -503.725 where: short stacking energy: -218.206 Base-Backbone interact. energy: 1.180 local terms energy: -234.397393 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -57.095 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -709.199356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.199356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.379045 (E_RNA) where: Base-Base interactions energy: -483.231 where: short stacking energy: -210.774 Base-Backbone interact. energy: -1.151 local terms energy: -225.997617 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -697.924316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.924316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.635416 (E_RNA) where: Base-Base interactions energy: -505.358 where: short stacking energy: -220.257 Base-Backbone interact. energy: -0.295 local terms energy: -192.982946 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -60.174 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -652.265385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.265385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.746137 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.027 local terms energy: -201.672552 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -47.607 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -646.491088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.491088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.122657 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.634 local terms energy: -214.875992 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -50.447 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -620.520955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.520955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.419291 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -174.527 Base-Backbone interact. energy: 0.517 local terms energy: -195.728944 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -851.008954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.008954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.010633 (E_RNA) where: Base-Base interactions energy: -583.839 where: short stacking energy: -245.636 Base-Backbone interact. energy: -1.639 local terms energy: -267.533274 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -71.041 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: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -818.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.357665 (E_RNA) where: Base-Base interactions energy: -580.041 where: short stacking energy: -246.176 Base-Backbone interact. energy: -0.880 local terms energy: -238.437135 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -816.501996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.501996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.985004 (E_RNA) where: Base-Base interactions energy: -556.287 where: short stacking energy: -248.731 Base-Backbone interact. energy: 0.395 local terms energy: -262.092792 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -777.298898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.298898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.586889 (E_RNA) where: Base-Base interactions energy: -534.673 where: short stacking energy: -210.269 Base-Backbone interact. energy: -0.817 local terms energy: -243.096859 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -67.463 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -747.114632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.114632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.224621 (E_RNA) where: Base-Base interactions energy: -514.661 where: short stacking energy: -228.799 Base-Backbone interact. energy: -0.858 local terms energy: -232.706188 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -745.668507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.668507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.394300 (E_RNA) where: Base-Base interactions energy: -512.363 where: short stacking energy: -223.112 Base-Backbone interact. energy: 1.825 local terms energy: -236.856314 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -685.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.497342 (E_RNA) where: Base-Base interactions energy: -463.698 where: short stacking energy: -190.708 Base-Backbone interact. energy: -0.612 local terms energy: -224.187721 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 2.812 (S_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: 212 Temperature: 1.250000 Total energy: -698.109757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.109757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.899355 (E_RNA) where: Base-Base interactions energy: -493.581 where: short stacking energy: -198.651 Base-Backbone interact. energy: 2.040 local terms energy: -207.358706 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 0.790 (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: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -640.484920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.484920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.631180 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -187.854 Base-Backbone interact. energy: -0.305 local terms energy: -203.069893 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -608.502275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871754 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -157.818 Base-Backbone interact. energy: 0.557 local terms energy: -186.759454 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -852.166039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.166039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.686101 (E_RNA) where: Base-Base interactions energy: -598.200 where: short stacking energy: -249.960 Base-Backbone interact. energy: -0.090 local terms energy: -255.395659 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -72.158 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -802.472232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.472232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.751010 (E_RNA) where: Base-Base interactions energy: -554.883 where: short stacking energy: -228.226 Base-Backbone interact. energy: -0.579 local terms energy: -247.289121 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -804.467170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.467170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.012859 (E_RNA) where: Base-Base interactions energy: -553.254 where: short stacking energy: -243.774 Base-Backbone interact. energy: -0.858 local terms energy: -251.901043 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -73.292 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -745.720850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.720850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.504866 (E_RNA) where: Base-Base interactions energy: -507.271 where: short stacking energy: -214.578 Base-Backbone interact. energy: -1.365 local terms energy: -238.868917 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -777.011155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.011155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.581438 (E_RNA) where: Base-Base interactions energy: -532.940 where: short stacking energy: -232.463 Base-Backbone interact. energy: -0.599 local terms energy: -245.041700 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -70.917 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -711.968433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.968433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.182235 (E_RNA) where: Base-Base interactions energy: -492.675 where: short stacking energy: -211.655 Base-Backbone interact. energy: 1.179 local terms energy: -222.685994 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -705.372255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.372255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.522285 (E_RNA) where: Base-Base interactions energy: -502.297 where: short stacking energy: -204.992 Base-Backbone interact. energy: -0.648 local terms energy: -203.576952 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -50.515 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -667.463988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.463988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.345880 (E_RNA) where: Base-Base interactions energy: -465.355 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.635 local terms energy: -204.356606 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -636.025032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.025032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.897535 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -171.761 Base-Backbone interact. energy: 1.035 local terms energy: -202.953098 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -45.353 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -607.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.058532 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.590 local terms energy: -179.132919 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -50.036 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -848.677732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.677732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.163728 (E_RNA) where: Base-Base interactions energy: -588.479 where: short stacking energy: -265.039 Base-Backbone interact. energy: 1.060 local terms energy: -262.744475 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: 1.486 (S_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: 214 Temperature: 0.950000 Total energy: -822.119402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.119402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.531018 (E_RNA) where: Base-Base interactions energy: -570.610 where: short stacking energy: -239.107 Base-Backbone interact. energy: -0.439 local terms energy: -251.482580 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -788.393101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.393101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.416300 (E_RNA) where: Base-Base interactions energy: -551.829 where: short stacking energy: -234.715 Base-Backbone interact. energy: 0.027 local terms energy: -238.614161 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -761.133245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.133245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.762635 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -219.208 Base-Backbone interact. energy: -0.667 local terms energy: -237.484148 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -766.482910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.482910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.181889 (E_RNA) where: Base-Base interactions energy: -515.538 where: short stacking energy: -212.763 Base-Backbone interact. energy: -0.249 local terms energy: -251.395088 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -723.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.295187 (E_RNA) where: Base-Base interactions energy: -492.259 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.502 local terms energy: -232.533890 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -61.153 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: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -717.480542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.480542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.295612 (E_RNA) where: Base-Base interactions energy: -485.407 where: short stacking energy: -207.751 Base-Backbone interact. energy: 0.790 local terms energy: -234.678826 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 1.815 (S_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: 214 Temperature: 1.250000 Total energy: -645.212364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.212364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.918693 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.594 local terms energy: -215.313148 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -669.564753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.564753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.943446 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.865 local terms energy: -222.250322 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 1.379 (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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -599.222185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988885 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -157.651 Base-Backbone interact. energy: 1.470 local terms energy: -161.206619 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -38.524 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: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -840.485363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.485363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.045610 (E_RNA) where: Base-Base interactions energy: -575.588 where: short stacking energy: -265.023 Base-Backbone interact. energy: -0.895 local terms energy: -265.561889 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -69.577 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: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -816.558062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.558062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.187827 (E_RNA) where: Base-Base interactions energy: -572.029 where: short stacking energy: -248.329 Base-Backbone interact. energy: -1.887 local terms energy: -243.271665 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -768.989993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.989993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.303683 (E_RNA) where: Base-Base interactions energy: -542.814 where: short stacking energy: -223.237 Base-Backbone interact. energy: 0.092 local terms energy: -226.581354 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -791.534537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.534537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.913877 (E_RNA) where: Base-Base interactions energy: -532.344 where: short stacking energy: -223.100 Base-Backbone interact. energy: -0.351 local terms energy: -260.218571 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -71.947 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -762.815674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.815674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.622889 (E_RNA) where: Base-Base interactions energy: -531.594 where: short stacking energy: -219.235 Base-Backbone interact. energy: -0.218 local terms energy: -232.810525 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -728.315365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.315365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.080598 (E_RNA) where: Base-Base interactions energy: -502.414 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.198 local terms energy: -226.468482 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -70.561 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -707.512212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.512212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.755133 (E_RNA) where: Base-Base interactions energy: -475.784 where: short stacking energy: -206.488 Base-Backbone interact. energy: -1.754 local terms energy: -232.217652 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -683.210438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.210438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.326465 (E_RNA) where: Base-Base interactions energy: -459.726 where: short stacking energy: -198.532 Base-Backbone interact. energy: -0.413 local terms energy: -224.187193 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -61.538 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -616.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.737048 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.725 local terms energy: -186.661873 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.536 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -613.500246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.500246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.725621 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -183.583 Base-Backbone interact. energy: -1.723 local terms energy: -180.517472 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -53.152 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -822.091023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.091023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.362561 (E_RNA) where: Base-Base interactions energy: -561.106 where: short stacking energy: -239.770 Base-Backbone interact. energy: -0.581 local terms energy: -260.675249 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -816.473841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.473841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.407753 (E_RNA) where: Base-Base interactions energy: -568.378 where: short stacking energy: -241.052 Base-Backbone interact. energy: 0.723 local terms energy: -250.753622 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -65.180 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -806.623682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.623682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.468300 (E_RNA) where: Base-Base interactions energy: -570.390 where: short stacking energy: -246.476 Base-Backbone interact. energy: -0.311 local terms energy: -237.766952 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 1.845 (S_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: 216 Temperature: 1.050000 Total energy: -791.191042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.191042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.534662 (E_RNA) where: Base-Base interactions energy: -540.984 where: short stacking energy: -241.996 Base-Backbone interact. energy: -0.957 local terms energy: -251.593036 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -778.486064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.486064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.397140 (E_RNA) where: Base-Base interactions energy: -536.454 where: short stacking energy: -234.466 Base-Backbone interact. energy: -0.745 local terms energy: -243.197804 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -61.438 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: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -707.384767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.384767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.043159 (E_RNA) where: Base-Base interactions energy: -490.735 where: short stacking energy: -209.019 Base-Backbone interact. energy: -1.342 local terms energy: -215.965685 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -685.203308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.459939 (E_RNA) where: Base-Base interactions energy: -461.573 where: short stacking energy: -193.629 Base-Backbone interact. energy: -1.056 local terms energy: -223.830854 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 1.257 (S_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: 216 Temperature: 1.250000 Total energy: -679.055758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.055758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.139662 (E_RNA) where: Base-Base interactions energy: -464.440 where: short stacking energy: -201.924 Base-Backbone interact. energy: 0.990 local terms energy: -217.688796 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -52.444 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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -657.666549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.666549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.818785 (E_RNA) where: Base-Base interactions energy: -452.230 where: short stacking energy: -190.146 Base-Backbone interact. energy: 0.623 local terms energy: -207.211398 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -585.453472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.453472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930512 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.577 local terms energy: -173.480181 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -813.435710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.435710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.601760 (E_RNA) where: Base-Base interactions energy: -544.213 where: short stacking energy: -237.686 Base-Backbone interact. energy: -0.231 local terms energy: -269.156917 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -827.904087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.904087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.416152 (E_RNA) where: Base-Base interactions energy: -559.676 where: short stacking energy: -247.753 Base-Backbone interact. energy: 0.088 local terms energy: -269.828627 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -785.312095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.312095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.390479 (E_RNA) where: Base-Base interactions energy: -535.128 where: short stacking energy: -235.563 Base-Backbone interact. energy: -0.116 local terms energy: -252.146455 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -793.494019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.494019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.071323 (E_RNA) where: Base-Base interactions energy: -551.894 where: short stacking energy: -224.908 Base-Backbone interact. energy: -0.437 local terms energy: -242.740822 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -740.146444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.146444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.228709 (E_RNA) where: Base-Base interactions energy: -497.735 where: short stacking energy: -219.310 Base-Backbone interact. energy: 0.400 local terms energy: -243.892995 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -66.803 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -729.743086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.743086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.596903 (E_RNA) where: Base-Base interactions energy: -502.627 where: short stacking energy: -223.462 Base-Backbone interact. energy: -0.137 local terms energy: -228.832251 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 1.854 (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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -693.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.232332 (E_RNA) where: Base-Base interactions energy: -473.516 where: short stacking energy: -195.868 Base-Backbone interact. energy: -0.607 local terms energy: -220.108658 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -52.426 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: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -673.586892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.586892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.076231 (E_RNA) where: Base-Base interactions energy: -467.807 where: short stacking energy: -196.148 Base-Backbone interact. energy: -0.634 local terms energy: -205.635436 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -674.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.159053 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -197.580 Base-Backbone interact. energy: -1.257 local terms energy: -204.901869 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -54.793 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -609.385866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.385866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.447920 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.956 local terms energy: -176.230006 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -840.146524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.146524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.519375 (E_RNA) where: Base-Base interactions energy: -580.652 where: short stacking energy: -244.922 Base-Backbone interact. energy: -0.579 local terms energy: -260.287865 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -805.713355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.713355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.313615 (E_RNA) where: Base-Base interactions energy: -537.719 where: short stacking energy: -241.815 Base-Backbone interact. energy: -0.056 local terms energy: -268.538991 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -74.491 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -791.743874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.743874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.335219 (E_RNA) where: Base-Base interactions energy: -558.409 where: short stacking energy: -231.634 Base-Backbone interact. energy: -0.134 local terms energy: -234.791343 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -790.658591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.658591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.112184 (E_RNA) where: Base-Base interactions energy: -540.782 where: short stacking energy: -236.678 Base-Backbone interact. energy: -0.166 local terms energy: -252.164050 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -757.176564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.176564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.848999 (E_RNA) where: Base-Base interactions energy: -520.993 where: short stacking energy: -215.295 Base-Backbone interact. energy: -0.518 local terms energy: -236.338334 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -62.242 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -721.726247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.726247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.608571 (E_RNA) where: Base-Base interactions energy: -489.910 where: short stacking energy: -216.450 Base-Backbone interact. energy: -0.108 local terms energy: -232.590383 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -688.597138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.597138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.892329 (E_RNA) where: Base-Base interactions energy: -474.348 where: short stacking energy: -197.751 Base-Backbone interact. energy: -0.788 local terms energy: -214.756709 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -681.343846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.343846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.528371 (E_RNA) where: Base-Base interactions energy: -482.778 where: short stacking energy: -193.642 Base-Backbone interact. energy: 1.525 local terms energy: -202.275689 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -615.257851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.257851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.402000 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -176.865 Base-Backbone interact. energy: -0.584 local terms energy: -180.193552 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -43.875 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -667.813342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.813342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.285971 (E_RNA) where: Base-Base interactions energy: -460.731 where: short stacking energy: -184.774 Base-Backbone interact. energy: -0.619 local terms energy: -207.936113 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -819.661024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.661024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.438669 (E_RNA) where: Base-Base interactions energy: -563.306 where: short stacking energy: -233.189 Base-Backbone interact. energy: -0.187 local terms energy: -257.945921 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -817.455925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.455925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.057031 (E_RNA) where: Base-Base interactions energy: -565.156 where: short stacking energy: -242.435 Base-Backbone interact. energy: 0.510 local terms energy: -255.411358 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -74.830 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -788.483241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.483241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.157535 (E_RNA) where: Base-Base interactions energy: -540.190 where: short stacking energy: -235.682 Base-Backbone interact. energy: -0.303 local terms energy: -250.664743 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -66.624 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -791.870342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.870342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.747165 (E_RNA) where: Base-Base interactions energy: -546.808 where: short stacking energy: -228.051 Base-Backbone interact. energy: -0.619 local terms energy: -245.319386 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -64.058 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: 219 Temperature: 1.100000 Total energy: -752.603223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.603223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.969709 (E_RNA) where: Base-Base interactions energy: -510.337 where: short stacking energy: -219.096 Base-Backbone interact. energy: 1.298 local terms energy: -243.930317 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -738.575345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.575345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.026242 (E_RNA) where: Base-Base interactions energy: -505.126 where: short stacking energy: -219.271 Base-Backbone interact. energy: 4.201 local terms energy: -238.100595 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -62.002 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -724.666347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.666347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.019543 (E_RNA) where: Base-Base interactions energy: -509.971 where: short stacking energy: -226.936 Base-Backbone interact. energy: -0.542 local terms energy: -215.506656 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -70.561 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -694.015687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.015687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.620747 (E_RNA) where: Base-Base interactions energy: -483.526 where: short stacking energy: -210.613 Base-Backbone interact. energy: -0.339 local terms energy: -212.756157 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -61.708 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -628.336177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.336177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.606022 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -165.334 Base-Backbone interact. energy: 0.178 local terms energy: -189.243934 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -43.358 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -660.749081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.749081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.806346 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -174.988 Base-Backbone interact. energy: -1.633 local terms energy: -233.079330 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -48.470 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -831.392786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.392786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.836743 (E_RNA) where: Base-Base interactions energy: -573.803 where: short stacking energy: -250.200 Base-Backbone interact. energy: 0.841 local terms energy: -260.874856 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: 2.444 (S_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: 220 Temperature: 0.950000 Total energy: -823.620929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.620929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.979144 (E_RNA) where: Base-Base interactions energy: -581.373 where: short stacking energy: -239.364 Base-Backbone interact. energy: -0.917 local terms energy: -242.688887 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -66.168 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -805.124604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.124604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.644781 (E_RNA) where: Base-Base interactions energy: -552.651 where: short stacking energy: -232.730 Base-Backbone interact. energy: -0.415 local terms energy: -252.579282 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -781.669122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.669122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.648170 (E_RNA) where: Base-Base interactions energy: -537.817 where: short stacking energy: -233.053 Base-Backbone interact. energy: -0.853 local terms energy: -244.977719 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -68.906 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -758.635895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.635895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.845631 (E_RNA) where: Base-Base interactions energy: -519.003 where: short stacking energy: -224.658 Base-Backbone interact. energy: -0.184 local terms energy: -241.658809 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -716.869912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.869912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.745955 (E_RNA) where: Base-Base interactions energy: -498.931 where: short stacking energy: -198.238 Base-Backbone interact. energy: -0.047 local terms energy: -218.767675 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -722.583503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.583503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.957591 (E_RNA) where: Base-Base interactions energy: -501.362 where: short stacking energy: -216.650 Base-Backbone interact. energy: -3.928 local terms energy: -218.667920 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -59.422 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -668.206112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.206112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.677106 (E_RNA) where: Base-Base interactions energy: -467.567 where: short stacking energy: -179.512 Base-Backbone interact. energy: -0.286 local terms energy: -200.823569 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -676.519013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.519013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.356152 (E_RNA) where: Base-Base interactions energy: -464.744 where: short stacking energy: -189.642 Base-Backbone interact. energy: -1.246 local terms energy: -215.366289 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -58.973 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -637.196742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.196742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.721524 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.456 local terms energy: -209.267437 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -806.674941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.674941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.101805 (E_RNA) where: Base-Base interactions energy: -542.642 where: short stacking energy: -228.257 Base-Backbone interact. energy: 0.615 local terms energy: -267.073987 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -819.941640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.941640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.292461 (E_RNA) where: Base-Base interactions energy: -559.783 where: short stacking energy: -246.973 Base-Backbone interact. energy: -0.022 local terms energy: -260.487778 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -788.343967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.343967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.670645 (E_RNA) where: Base-Base interactions energy: -542.790 where: short stacking energy: -229.951 Base-Backbone interact. energy: -1.691 local terms energy: -245.189873 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -63.794 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -778.259272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.259272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.995212 (E_RNA) where: Base-Base interactions energy: -539.615 where: short stacking energy: -219.753 Base-Backbone interact. energy: -1.078 local terms energy: -239.301991 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -757.721451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.721451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.356085 (E_RNA) where: Base-Base interactions energy: -517.633 where: short stacking energy: -216.539 Base-Backbone interact. energy: 0.791 local terms energy: -243.513716 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 2.635 (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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -719.023362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.023362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.635590 (E_RNA) where: Base-Base interactions energy: -485.552 where: short stacking energy: -204.106 Base-Backbone interact. energy: -0.592 local terms energy: -234.491491 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -63.444 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -688.754168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.754168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.945220 (E_RNA) where: Base-Base interactions energy: -469.813 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.531 local terms energy: -218.601238 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -693.773788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.773788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.252517 (E_RNA) where: Base-Base interactions energy: -493.582 where: short stacking energy: -204.017 Base-Backbone interact. energy: 1.952 local terms energy: -202.622398 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -53.342 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -669.592476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.592476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.575581 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.816 local terms energy: -225.891346 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -598.196916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536760 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -181.628 Base-Backbone interact. energy: -0.444 local terms energy: -163.092089 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -844.031936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.031936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.309663 (E_RNA) where: Base-Base interactions energy: -597.314 where: short stacking energy: -258.413 Base-Backbone interact. energy: -0.618 local terms energy: -246.377382 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -815.568236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.568236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.326794 (E_RNA) where: Base-Base interactions energy: -553.507 where: short stacking energy: -234.139 Base-Backbone interact. energy: -0.396 local terms energy: -263.424232 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -780.899881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.899881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.972161 (E_RNA) where: Base-Base interactions energy: -535.054 where: short stacking energy: -235.873 Base-Backbone interact. energy: -0.850 local terms energy: -248.068043 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -764.123407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.123407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.179116 (E_RNA) where: Base-Base interactions energy: -524.881 where: short stacking energy: -214.137 Base-Backbone interact. energy: 0.996 local terms energy: -241.294423 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -761.707800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.707800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.168231 (E_RNA) where: Base-Base interactions energy: -530.664 where: short stacking energy: -240.796 Base-Backbone interact. energy: -0.725 local terms energy: -231.779387 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -722.017830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.017830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.802023 (E_RNA) where: Base-Base interactions energy: -486.322 where: short stacking energy: -199.439 Base-Backbone interact. energy: -0.578 local terms energy: -236.901948 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: 1.784 (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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -680.565983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.565983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.223350 (E_RNA) where: Base-Base interactions energy: -471.367 where: short stacking energy: -186.611 Base-Backbone interact. energy: -0.560 local terms energy: -209.296812 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -669.203951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.203951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.061080 (E_RNA) where: Base-Base interactions energy: -472.198 where: short stacking energy: -197.721 Base-Backbone interact. energy: -0.897 local terms energy: -196.965783 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -607.828356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012559 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.185 local terms energy: -198.501487 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -624.629703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.629703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.680390 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -177.974 Base-Backbone interact. energy: -0.195 local terms energy: -205.541424 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.159 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -867.219419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.219419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.659018 (E_RNA) where: Base-Base interactions energy: -611.317 where: short stacking energy: -267.252 Base-Backbone interact. energy: -0.070 local terms energy: -257.272328 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -793.086527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.086527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.457979 (E_RNA) where: Base-Base interactions energy: -529.448 where: short stacking energy: -229.641 Base-Backbone interact. energy: 0.683 local terms energy: -265.693356 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -796.638643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.638643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.985403 (E_RNA) where: Base-Base interactions energy: -541.140 where: short stacking energy: -236.627 Base-Backbone interact. energy: -0.478 local terms energy: -256.367549 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -69.936 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -792.910473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.910473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.415756 (E_RNA) where: Base-Base interactions energy: -532.689 where: short stacking energy: -224.022 Base-Backbone interact. energy: 0.243 local terms energy: -261.969780 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -60.513 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -755.937830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.937830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.825279 (E_RNA) where: Base-Base interactions energy: -523.228 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.169 local terms energy: -234.428271 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -696.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.085460 (E_RNA) where: Base-Base interactions energy: -474.458 where: short stacking energy: -203.554 Base-Backbone interact. energy: 2.461 local terms energy: -225.088297 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -47.985 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -700.259455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.259455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.263529 (E_RNA) where: Base-Base interactions energy: -470.793 where: short stacking energy: -189.666 Base-Backbone interact. energy: -1.748 local terms energy: -228.722532 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -59.242 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -658.605912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.605912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.871972 (E_RNA) where: Base-Base interactions energy: -456.731 where: short stacking energy: -186.464 Base-Backbone interact. energy: 0.226 local terms energy: -202.367464 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -629.766398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.766398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.877838 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.381 local terms energy: -214.727058 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -51.599 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -627.558995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.558995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.011919 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -147.083 Base-Backbone interact. energy: -1.103 local terms energy: -198.434124 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -869.049615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.049615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.083322 (E_RNA) where: Base-Base interactions energy: -609.326 where: short stacking energy: -261.949 Base-Backbone interact. energy: 0.173 local terms energy: -261.930402 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: 2.034 (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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -799.931756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.931756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.133650 (E_RNA) where: Base-Base interactions energy: -551.605 where: short stacking energy: -238.918 Base-Backbone interact. energy: -0.559 local terms energy: -249.969892 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -792.534207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.534207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.851950 (E_RNA) where: Base-Base interactions energy: -549.637 where: short stacking energy: -233.817 Base-Backbone interact. energy: -0.379 local terms energy: -244.836216 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -64.279 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -789.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.564256 (E_RNA) where: Base-Base interactions energy: -530.663 where: short stacking energy: -232.073 Base-Backbone interact. energy: -0.677 local terms energy: -259.224689 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -750.763109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.763109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.013367 (E_RNA) where: Base-Base interactions energy: -510.659 where: short stacking energy: -234.727 Base-Backbone interact. energy: -0.602 local terms energy: -241.752932 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -714.090751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.090751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.531525 (E_RNA) where: Base-Base interactions energy: -489.808 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.025 local terms energy: -224.699330 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -701.171795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.171795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.817526 (E_RNA) where: Base-Base interactions energy: -488.663 where: short stacking energy: -210.072 Base-Backbone interact. energy: -0.859 local terms energy: -214.295437 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -666.275532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.275532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.547213 (E_RNA) where: Base-Base interactions energy: -473.167 where: short stacking energy: -191.192 Base-Backbone interact. energy: 1.007 local terms energy: -194.386589 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -665.047564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.047564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.403483 (E_RNA) where: Base-Base interactions energy: -476.360 where: short stacking energy: -198.064 Base-Backbone interact. energy: -0.417 local terms energy: -188.626067 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -641.933040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.933040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.293749 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -181.770 Base-Backbone interact. energy: 2.386 local terms energy: -198.168295 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -842.423872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.423872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.611371 (E_RNA) where: Base-Base interactions energy: -579.613 where: short stacking energy: -248.266 Base-Backbone interact. energy: 2.371 local terms energy: -266.368734 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -831.138572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.138572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.869803 (E_RNA) where: Base-Base interactions energy: -579.490 where: short stacking energy: -233.184 Base-Backbone interact. energy: -1.454 local terms energy: -251.925244 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -797.338357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.338357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.963186 (E_RNA) where: Base-Base interactions energy: -554.080 where: short stacking energy: -234.730 Base-Backbone interact. energy: -1.366 local terms energy: -243.517393 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -772.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.102622 (E_RNA) where: Base-Base interactions energy: -519.721 where: short stacking energy: -230.883 Base-Backbone interact. energy: -1.571 local terms energy: -252.809945 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -70.346 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -749.540581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.540581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.363680 (E_RNA) where: Base-Base interactions energy: -515.076 where: short stacking energy: -216.235 Base-Backbone interact. energy: -0.452 local terms energy: -235.835573 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -710.745721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.745721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.526174 (E_RNA) where: Base-Base interactions energy: -485.442 where: short stacking energy: -190.380 Base-Backbone interact. energy: -0.557 local terms energy: -225.527109 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -55.900 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -692.698719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.698719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.801362 (E_RNA) where: Base-Base interactions energy: -486.483 where: short stacking energy: -207.265 Base-Backbone interact. energy: -1.529 local terms energy: -206.788976 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 2.103 (S_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: 225 Temperature: 1.250000 Total energy: -674.280285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.280285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.873582 (E_RNA) where: Base-Base interactions energy: -473.583 where: short stacking energy: -201.644 Base-Backbone interact. energy: 4.737 local terms energy: -206.026997 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -642.244204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.244204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.964291 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -176.505 Base-Backbone interact. energy: -1.336 local terms energy: -203.503081 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -644.017474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.017474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.695983 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.569 local terms energy: -200.581628 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -46.119 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -840.448860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.448860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.134426 (E_RNA) where: Base-Base interactions energy: -570.900 where: short stacking energy: -244.337 Base-Backbone interact. energy: -0.911 local terms energy: -270.323424 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -814.858411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.858411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.027320 (E_RNA) where: Base-Base interactions energy: -568.013 where: short stacking energy: -228.601 Base-Backbone interact. energy: -1.415 local terms energy: -247.599846 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -73.874 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -789.708641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.708641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.095540 (E_RNA) where: Base-Base interactions energy: -543.633 where: short stacking energy: -241.846 Base-Backbone interact. energy: -0.095 local terms energy: -248.367456 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 2.387 (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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -796.304791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.304791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.925485 (E_RNA) where: Base-Base interactions energy: -546.329 where: short stacking energy: -243.245 Base-Backbone interact. energy: -0.151 local terms energy: -250.445369 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -71.114 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -752.120195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.120195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.459396 (E_RNA) where: Base-Base interactions energy: -529.750 where: short stacking energy: -209.963 Base-Backbone interact. energy: -1.032 local terms energy: -222.677704 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -722.006675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.006675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.759393 (E_RNA) where: Base-Base interactions energy: -497.916 where: short stacking energy: -205.064 Base-Backbone interact. energy: -1.159 local terms energy: -223.685137 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -59.131 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -692.200835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.200835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.902014 (E_RNA) where: Base-Base interactions energy: -467.125 where: short stacking energy: -194.784 Base-Backbone interact. energy: -0.295 local terms energy: -225.482654 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -690.712624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.712624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.381654 (E_RNA) where: Base-Base interactions energy: -465.081 where: short stacking energy: -182.784 Base-Backbone interact. energy: 2.388 local terms energy: -231.688659 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -646.390822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.390822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.181786 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -167.696 Base-Backbone interact. energy: -1.322 local terms energy: -206.404288 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.791 (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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -627.449006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.449006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.411212 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.520 local terms energy: -195.091523 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -53.737 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -831.843371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.843371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.410514 (E_RNA) where: Base-Base interactions energy: -562.104 where: short stacking energy: -253.567 Base-Backbone interact. energy: -0.959 local terms energy: -270.347621 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -814.453118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.453118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.441766 (E_RNA) where: Base-Base interactions energy: -570.798 where: short stacking energy: -246.442 Base-Backbone interact. energy: -0.249 local terms energy: -245.394786 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -64.530 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -792.643400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.643400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.100677 (E_RNA) where: Base-Base interactions energy: -553.433 where: short stacking energy: -234.905 Base-Backbone interact. energy: -0.836 local terms energy: -239.831297 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: 1.457 (S_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: 227 Temperature: 1.050000 Total energy: -756.921761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.921761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.168915 (E_RNA) where: Base-Base interactions energy: -516.329 where: short stacking energy: -212.576 Base-Backbone interact. energy: -0.175 local terms energy: -242.665217 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -64.930 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -752.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.331437 (E_RNA) where: Base-Base interactions energy: -513.273 where: short stacking energy: -210.761 Base-Backbone interact. energy: 1.626 local terms energy: -242.684611 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -61.815 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -712.076980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.076980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.765104 (E_RNA) where: Base-Base interactions energy: -470.323 where: short stacking energy: -206.410 Base-Backbone interact. energy: -0.766 local terms energy: -242.676459 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -695.290308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.290308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.368621 (E_RNA) where: Base-Base interactions energy: -488.400 where: short stacking energy: -193.414 Base-Backbone interact. energy: -1.241 local terms energy: -206.728247 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -56.091 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -696.330953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.330953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.009760 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -203.722 Base-Backbone interact. energy: -1.509 local terms energy: -224.867454 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -651.898754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.898754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.667846 (E_RNA) where: Base-Base interactions energy: -458.254 where: short stacking energy: -191.525 Base-Backbone interact. energy: 0.960 local terms energy: -195.373404 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -56.214 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -632.691281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.691281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.455857 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.067 local terms energy: -195.754111 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -54.520 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -866.855038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.855038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.292423 (E_RNA) where: Base-Base interactions energy: -610.090 where: short stacking energy: -270.522 Base-Backbone interact. energy: -0.758 local terms energy: -257.444215 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -79.666 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -825.316790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.316790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.389712 (E_RNA) where: Base-Base interactions energy: -575.192 where: short stacking energy: -245.850 Base-Backbone interact. energy: -0.861 local terms energy: -250.336563 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -801.413457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.413457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.793098 (E_RNA) where: Base-Base interactions energy: -557.139 where: short stacking energy: -254.886 Base-Backbone interact. energy: -0.183 local terms energy: -246.471228 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -68.430 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -767.269437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.269437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.817052 (E_RNA) where: Base-Base interactions energy: -510.030 where: short stacking energy: -229.099 Base-Backbone interact. energy: -0.099 local terms energy: -258.688067 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -729.916982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.916982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.918723 (E_RNA) where: Base-Base interactions energy: -500.031 where: short stacking energy: -220.996 Base-Backbone interact. energy: -0.484 local terms energy: -231.403889 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -62.562 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -732.196888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.196888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.825791 (E_RNA) where: Base-Base interactions energy: -519.607 where: short stacking energy: -211.526 Base-Backbone interact. energy: -0.867 local terms energy: -213.352228 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -695.455844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.455844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.706476 (E_RNA) where: Base-Base interactions energy: -477.762 where: short stacking energy: -203.040 Base-Backbone interact. energy: -0.302 local terms energy: -218.643126 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -58.392 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -673.707747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.707747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.500364 (E_RNA) where: Base-Base interactions energy: -448.688 where: short stacking energy: -187.604 Base-Backbone interact. energy: -0.814 local terms energy: -225.998101 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -645.765135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.765135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.621857 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -178.276 Base-Backbone interact. energy: -0.846 local terms energy: -197.942035 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -627.990597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.990597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.726821 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -179.490 Base-Backbone interact. energy: 1.960 local terms energy: -186.848744 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.975 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -844.748525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.748525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.294393 (E_RNA) where: Base-Base interactions energy: -579.568 where: short stacking energy: -250.600 Base-Backbone interact. energy: -0.509 local terms energy: -266.217883 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -68.252 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -821.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.193637 (E_RNA) where: Base-Base interactions energy: -580.151 where: short stacking energy: -239.363 Base-Backbone interact. energy: 1.280 local terms energy: -243.322422 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 1.063 (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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -780.385097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.385097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.567030 (E_RNA) where: Base-Base interactions energy: -535.965 where: short stacking energy: -225.068 Base-Backbone interact. energy: 1.384 local terms energy: -246.985415 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -764.431565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.431565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.411051 (E_RNA) where: Base-Base interactions energy: -527.463 where: short stacking energy: -227.271 Base-Backbone interact. energy: -0.127 local terms energy: -238.821687 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -734.673364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.673364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.132161 (E_RNA) where: Base-Base interactions energy: -500.272 where: short stacking energy: -208.349 Base-Backbone interact. energy: -0.257 local terms energy: -234.602917 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -712.225240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.225240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.749610 (E_RNA) where: Base-Base interactions energy: -496.795 where: short stacking energy: -215.338 Base-Backbone interact. energy: -0.053 local terms energy: -217.901416 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -703.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.461285 (E_RNA) where: Base-Base interactions energy: -491.016 where: short stacking energy: -198.556 Base-Backbone interact. energy: -0.152 local terms energy: -213.293244 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -670.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.743143 (E_RNA) where: Base-Base interactions energy: -470.770 where: short stacking energy: -190.125 Base-Backbone interact. energy: -0.443 local terms energy: -201.529873 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -652.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.795544 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -184.363 Base-Backbone interact. energy: -0.351 local terms energy: -212.137708 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -629.411496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.411496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.307350 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -178.815 Base-Backbone interact. energy: -0.677 local terms energy: -192.588878 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.350 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -837.480427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.480427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.911142 (E_RNA) where: Base-Base interactions energy: -578.569 where: short stacking energy: -255.137 Base-Backbone interact. energy: 0.038 local terms energy: -261.380748 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -834.669357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.669357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.137460 (E_RNA) where: Base-Base interactions energy: -566.178 where: short stacking energy: -240.400 Base-Backbone interact. energy: 0.764 local terms energy: -270.723708 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -782.739075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.739075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.224294 (E_RNA) where: Base-Base interactions energy: -550.873 where: short stacking energy: -245.136 Base-Backbone interact. energy: -0.564 local terms energy: -233.786754 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 2.485 (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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -773.932379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.932379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.542645 (E_RNA) where: Base-Base interactions energy: -539.944 where: short stacking energy: -228.314 Base-Backbone interact. energy: -0.386 local terms energy: -235.211993 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -764.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.190524 (E_RNA) where: Base-Base interactions energy: -538.802 where: short stacking energy: -229.692 Base-Backbone interact. energy: -1.071 local terms energy: -226.318059 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -725.064954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.064954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.653611 (E_RNA) where: Base-Base interactions energy: -513.708 where: short stacking energy: -208.286 Base-Backbone interact. energy: -0.240 local terms energy: -211.705762 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -736.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.565490 (E_RNA) where: Base-Base interactions energy: -496.740 where: short stacking energy: -220.710 Base-Backbone interact. energy: -0.144 local terms energy: -241.682404 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -697.031050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.031050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.878836 (E_RNA) where: Base-Base interactions energy: -493.397 where: short stacking energy: -190.247 Base-Backbone interact. energy: -0.418 local terms energy: -205.063633 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -648.664737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.638342 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -186.822 Base-Backbone interact. energy: 1.995 local terms energy: -207.541042 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -646.515605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.515605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.597861 (E_RNA) where: Base-Base interactions energy: -450.966 where: short stacking energy: -167.044 Base-Backbone interact. energy: 0.307 local terms energy: -196.938853 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -46.261 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -814.322217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.322217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.389394 (E_RNA) where: Base-Base interactions energy: -567.196 where: short stacking energy: -248.034 Base-Backbone interact. energy: -1.314 local terms energy: -247.878655 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -825.959056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.959056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.170328 (E_RNA) where: Base-Base interactions energy: -558.533 where: short stacking energy: -239.125 Base-Backbone interact. energy: -0.195 local terms energy: -268.441967 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -67.601 Dist. restrs. and SS energy: 1.211 (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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -777.440498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.440498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.017030 (E_RNA) where: Base-Base interactions energy: -536.682 where: short stacking energy: -233.434 Base-Backbone interact. energy: -0.587 local terms energy: -241.748416 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -68.981 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -772.941455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.941455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.169428 (E_RNA) where: Base-Base interactions energy: -532.385 where: short stacking energy: -229.475 Base-Backbone interact. energy: 0.459 local terms energy: -242.243358 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -64.608 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -751.645490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.645490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.191064 (E_RNA) where: Base-Base interactions energy: -517.684 where: short stacking energy: -216.754 Base-Backbone interact. energy: -1.207 local terms energy: -233.300227 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -734.156286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.156286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.161563 (E_RNA) where: Base-Base interactions energy: -508.059 where: short stacking energy: -210.377 Base-Backbone interact. energy: -0.079 local terms energy: -227.023227 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -683.326166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.326166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.770670 (E_RNA) where: Base-Base interactions energy: -468.443 where: short stacking energy: -198.593 Base-Backbone interact. energy: -0.472 local terms energy: -215.855393 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -702.274698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.274698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.709248 (E_RNA) where: Base-Base interactions energy: -498.279 where: short stacking energy: -212.875 Base-Backbone interact. energy: -0.406 local terms energy: -206.023847 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -57.921 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -663.366204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.366204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.704781 (E_RNA) where: Base-Base interactions energy: -459.379 where: short stacking energy: -193.055 Base-Backbone interact. energy: -0.120 local terms energy: -207.206184 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -659.936688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.936688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.627648 (E_RNA) where: Base-Base interactions energy: -457.208 where: short stacking energy: -184.632 Base-Backbone interact. energy: -0.311 local terms energy: -203.108601 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -50.112 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -847.417702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.417702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.642692 (E_RNA) where: Base-Base interactions energy: -577.241 where: short stacking energy: -257.603 Base-Backbone interact. energy: -0.547 local terms energy: -271.854322 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: 2.225 (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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -798.702956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.702956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.002572 (E_RNA) where: Base-Base interactions energy: -546.234 where: short stacking energy: -232.856 Base-Backbone interact. energy: 0.226 local terms energy: -254.994809 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -71.440 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -775.963523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.963523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.937866 (E_RNA) where: Base-Base interactions energy: -531.993 where: short stacking energy: -224.254 Base-Backbone interact. energy: -0.897 local terms energy: -245.047860 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -757.500229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.500229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.860992 (E_RNA) where: Base-Base interactions energy: -518.349 where: short stacking energy: -234.653 Base-Backbone interact. energy: -0.123 local terms energy: -242.389116 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -65.474 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -772.656164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.656164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.474204 (E_RNA) where: Base-Base interactions energy: -527.655 where: short stacking energy: -217.514 Base-Backbone interact. energy: -0.384 local terms energy: -245.435167 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -73.989 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -736.509960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.509960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.885385 (E_RNA) where: Base-Base interactions energy: -526.253 where: short stacking energy: -205.346 Base-Backbone interact. energy: 0.892 local terms energy: -212.524927 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -730.161037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.161037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.269957 (E_RNA) where: Base-Base interactions energy: -511.854 where: short stacking energy: -234.551 Base-Backbone interact. energy: -0.940 local terms energy: -218.476750 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -65.149 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -691.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.422353 (E_RNA) where: Base-Base interactions energy: -479.603 where: short stacking energy: -208.722 Base-Backbone interact. energy: -0.550 local terms energy: -212.269964 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -650.241462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.241462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.354407 (E_RNA) where: Base-Base interactions energy: -455.666 where: short stacking energy: -193.959 Base-Backbone interact. energy: 0.409 local terms energy: -198.097775 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -643.396619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.396619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.537893 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -184.320 Base-Backbone interact. energy: -0.972 local terms energy: -204.761745 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -851.518202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.518202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.942843 (E_RNA) where: Base-Base interactions energy: -586.543 where: short stacking energy: -240.025 Base-Backbone interact. energy: -0.306 local terms energy: -266.094476 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -71.544 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -807.869412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.869412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.576845 (E_RNA) where: Base-Base interactions energy: -555.430 where: short stacking energy: -243.938 Base-Backbone interact. energy: -0.173 local terms energy: -253.974340 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -803.606315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.606315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.032952 (E_RNA) where: Base-Base interactions energy: -554.583 where: short stacking energy: -241.883 Base-Backbone interact. energy: -0.204 local terms energy: -250.245665 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -798.503290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.503290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.708896 (E_RNA) where: Base-Base interactions energy: -557.484 where: short stacking energy: -240.940 Base-Backbone interact. energy: -0.117 local terms energy: -242.108561 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -727.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.014910 (E_RNA) where: Base-Base interactions energy: -508.202 where: short stacking energy: -214.117 Base-Backbone interact. energy: -0.972 local terms energy: -220.840800 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -59.611 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -731.232912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.232912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.351788 (E_RNA) where: Base-Base interactions energy: -532.336 where: short stacking energy: -215.242 Base-Backbone interact. energy: -0.466 local terms energy: -200.550526 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 2.119 (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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -702.381484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.381484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.188233 (E_RNA) where: Base-Base interactions energy: -497.932 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.966 local terms energy: -205.290156 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -673.594346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.594346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.933187 (E_RNA) where: Base-Base interactions energy: -478.059 where: short stacking energy: -197.092 Base-Backbone interact. energy: 1.434 local terms energy: -198.308869 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -676.928789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.928789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.453144 (E_RNA) where: Base-Base interactions energy: -474.656 where: short stacking energy: -194.032 Base-Backbone interact. energy: -0.075 local terms energy: -203.721655 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -52.499 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -649.893596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.893596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.725057 (E_RNA) where: Base-Base interactions energy: -454.841 where: short stacking energy: -191.584 Base-Backbone interact. energy: -0.557 local terms energy: -197.327810 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -844.206056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.206056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.443051 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -257.371 Base-Backbone interact. energy: -0.197 local terms energy: -266.767587 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -72.149 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -806.169731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.169731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.451995 (E_RNA) where: Base-Base interactions energy: -552.973 where: short stacking energy: -255.680 Base-Backbone interact. energy: -1.239 local terms energy: -253.239550 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -807.568095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.568095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.801539 (E_RNA) where: Base-Base interactions energy: -567.072 where: short stacking energy: -246.489 Base-Backbone interact. energy: -0.890 local terms energy: -241.838982 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -797.829053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.829053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.465674 (E_RNA) where: Base-Base interactions energy: -552.489 where: short stacking energy: -219.338 Base-Backbone interact. energy: -0.363 local terms energy: -245.613689 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -731.862450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.862450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.391603 (E_RNA) where: Base-Base interactions energy: -490.937 where: short stacking energy: -210.298 Base-Backbone interact. energy: 0.593 local terms energy: -243.047472 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -730.176422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.176422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.258862 (E_RNA) where: Base-Base interactions energy: -502.649 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.818 local terms energy: -228.792363 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -724.145640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.145640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.259787 (E_RNA) where: Base-Base interactions energy: -507.397 where: short stacking energy: -210.664 Base-Backbone interact. energy: -0.550 local terms energy: -217.312909 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -58.873 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -671.325690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.692212 (E_RNA) where: Base-Base interactions energy: -466.265 where: short stacking energy: -188.947 Base-Backbone interact. energy: -1.034 local terms energy: -205.393921 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -650.075748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.075748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.595785 (E_RNA) where: Base-Base interactions energy: -467.917 where: short stacking energy: -184.634 Base-Backbone interact. energy: 0.141 local terms energy: -184.820349 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -624.780830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.780830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.808334 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -169.293 Base-Backbone interact. energy: -1.102 local terms energy: -190.999537 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -47.722 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -832.559564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.559564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.064145 (E_RNA) where: Base-Base interactions energy: -555.801 where: short stacking energy: -239.436 Base-Backbone interact. energy: -0.526 local terms energy: -277.737781 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -72.406 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -829.630319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.630319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.750248 (E_RNA) where: Base-Base interactions energy: -588.329 where: short stacking energy: -246.715 Base-Backbone interact. energy: -1.052 local terms energy: -241.369443 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -796.675429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.675429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.482004 (E_RNA) where: Base-Base interactions energy: -554.044 where: short stacking energy: -252.515 Base-Backbone interact. energy: -0.114 local terms energy: -244.324251 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -75.433 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -792.846456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.846456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.206559 (E_RNA) where: Base-Base interactions energy: -540.190 where: short stacking energy: -225.495 Base-Backbone interact. energy: -0.268 local terms energy: -253.748396 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -744.570895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.570895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.692449 (E_RNA) where: Base-Base interactions energy: -505.228 where: short stacking energy: -237.942 Base-Backbone interact. energy: -0.599 local terms energy: -240.865831 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -64.143 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -743.419313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.419313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.700081 (E_RNA) where: Base-Base interactions energy: -514.987 where: short stacking energy: -220.051 Base-Backbone interact. energy: 2.336 local terms energy: -232.049824 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -723.992569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.992569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.631368 (E_RNA) where: Base-Base interactions energy: -510.143 where: short stacking energy: -217.481 Base-Backbone interact. energy: -0.090 local terms energy: -215.398526 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 1.639 (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: 235 Temperature: 1.250000 Total energy: -691.357372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.357372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.930689 (E_RNA) where: Base-Base interactions energy: -469.255 where: short stacking energy: -205.291 Base-Backbone interact. energy: -0.244 local terms energy: -224.431416 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -642.723519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.723519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.941139 (E_RNA) where: Base-Base interactions energy: -450.223 where: short stacking energy: -178.508 Base-Backbone interact. energy: -0.180 local terms energy: -193.538201 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 1.218 (S_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: 235 Temperature: 1.350000 Total energy: -644.554742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.554742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.367505 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -165.015 Base-Backbone interact. energy: 0.836 local terms energy: -190.788069 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -828.164070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.164070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.501045 (E_RNA) where: Base-Base interactions energy: -572.882 where: short stacking energy: -231.698 Base-Backbone interact. energy: -0.325 local terms energy: -256.294303 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -834.340710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.340710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.093516 (E_RNA) where: Base-Base interactions energy: -575.091 where: short stacking energy: -242.235 Base-Backbone interact. energy: -0.261 local terms energy: -260.741504 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -70.669 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -797.798925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.798925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.804871 (E_RNA) where: Base-Base interactions energy: -551.049 where: short stacking energy: -247.056 Base-Backbone interact. energy: -0.243 local terms energy: -247.512707 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -75.643 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -782.831494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.831494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.617152 (E_RNA) where: Base-Base interactions energy: -550.993 where: short stacking energy: -212.530 Base-Backbone interact. energy: 0.233 local terms energy: -232.857237 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -60.575 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -769.418417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.418417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.480987 (E_RNA) where: Base-Base interactions energy: -519.236 where: short stacking energy: -223.332 Base-Backbone interact. energy: 0.225 local terms energy: -252.469797 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -59.652 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -729.057708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.057708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.329941 (E_RNA) where: Base-Base interactions energy: -493.204 where: short stacking energy: -195.934 Base-Backbone interact. energy: -0.972 local terms energy: -236.154134 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -53.562 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -721.428606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.428606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.023962 (E_RNA) where: Base-Base interactions energy: -491.947 where: short stacking energy: -196.380 Base-Backbone interact. energy: -0.604 local terms energy: -229.473327 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -57.760 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -684.094005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.094005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.231543 (E_RNA) where: Base-Base interactions energy: -476.418 where: short stacking energy: -192.636 Base-Backbone interact. energy: -1.523 local terms energy: -207.290902 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -55.348 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -642.516859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.516859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.269681 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.532 local terms energy: -203.575703 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -616.254241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.254241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.482015 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -171.539 Base-Backbone interact. energy: 3.645 local terms energy: -187.714763 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -833.143246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.143246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.845366 (E_RNA) where: Base-Base interactions energy: -571.519 where: short stacking energy: -243.368 Base-Backbone interact. energy: -1.158 local terms energy: -261.168144 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -67.224 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -823.031788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.031788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.552506 (E_RNA) where: Base-Base interactions energy: -564.922 where: short stacking energy: -242.850 Base-Backbone interact. energy: -0.091 local terms energy: -259.539265 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -815.860613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.860613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.437838 (E_RNA) where: Base-Base interactions energy: -555.558 where: short stacking energy: -255.945 Base-Backbone interact. energy: -0.137 local terms energy: -261.742837 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -793.452127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.452127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.735876 (E_RNA) where: Base-Base interactions energy: -559.945 where: short stacking energy: -227.966 Base-Backbone interact. energy: -1.479 local terms energy: -232.311894 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -59.392 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -763.301347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.301347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.559529 (E_RNA) where: Base-Base interactions energy: -517.326 where: short stacking energy: -224.277 Base-Backbone interact. energy: -0.585 local terms energy: -246.648247 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -711.912400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.912400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.504266 (E_RNA) where: Base-Base interactions energy: -496.377 where: short stacking energy: -216.635 Base-Backbone interact. energy: 2.336 local terms energy: -218.463150 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -60.569 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -706.321818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.321818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.910474 (E_RNA) where: Base-Base interactions energy: -489.411 where: short stacking energy: -211.420 Base-Backbone interact. energy: -0.673 local terms energy: -217.826159 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -64.763 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -663.188614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.188614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.359926 (E_RNA) where: Base-Base interactions energy: -469.776 where: short stacking energy: -196.642 Base-Backbone interact. energy: -1.344 local terms energy: -195.239846 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -46.239 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: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -653.058973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.058973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.816854 (E_RNA) where: Base-Base interactions energy: -454.378 where: short stacking energy: -191.002 Base-Backbone interact. energy: -1.068 local terms energy: -199.371046 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -613.453078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.453078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.911970 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.478 local terms energy: -176.757597 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -830.860942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.860942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.203831 (E_RNA) where: Base-Base interactions energy: -582.830 where: short stacking energy: -251.704 Base-Backbone interact. energy: -0.592 local terms energy: -248.782210 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -74.607 Dist. restrs. and SS energy: 1.343 (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: 238 Temperature: 0.950000 Total energy: -824.796293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.796293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.329219 (E_RNA) where: Base-Base interactions energy: -567.015 where: short stacking energy: -235.408 Base-Backbone interact. energy: -0.062 local terms energy: -259.252250 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -71.531 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -816.584858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.584858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.193175 (E_RNA) where: Base-Base interactions energy: -572.694 where: short stacking energy: -230.855 Base-Backbone interact. energy: -1.938 local terms energy: -242.561406 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -68.610 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -798.243854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.243854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.645677 (E_RNA) where: Base-Base interactions energy: -544.394 where: short stacking energy: -239.085 Base-Backbone interact. energy: -0.142 local terms energy: -255.108983 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 1.402 (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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -755.836956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.836956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.122254 (E_RNA) where: Base-Base interactions energy: -528.751 where: short stacking energy: -220.549 Base-Backbone interact. energy: -0.514 local terms energy: -226.857448 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -718.213344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.213344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.211868 (E_RNA) where: Base-Base interactions energy: -487.502 where: short stacking energy: -220.225 Base-Backbone interact. energy: -0.173 local terms energy: -231.536059 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -718.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.421066 (E_RNA) where: Base-Base interactions energy: -496.194 where: short stacking energy: -201.170 Base-Backbone interact. energy: 1.004 local terms energy: -224.231093 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 1.402 (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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -679.185223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.185223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.062857 (E_RNA) where: Base-Base interactions energy: -455.677 where: short stacking energy: -211.228 Base-Backbone interact. energy: -2.588 local terms energy: -221.798133 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -620.639218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.639218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.687853 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.632 local terms energy: -206.479501 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -622.963385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.963385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.068055 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.198 local terms energy: -203.405743 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -842.709272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.709272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.259391 (E_RNA) where: Base-Base interactions energy: -590.987 where: short stacking energy: -240.473 Base-Backbone interact. energy: -0.253 local terms energy: -253.019067 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -828.121761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.121761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.851688 (E_RNA) where: Base-Base interactions energy: -591.360 where: short stacking energy: -261.771 Base-Backbone interact. energy: 2.314 local terms energy: -239.804879 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -66.648 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -796.882013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.882013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.853874 (E_RNA) where: Base-Base interactions energy: -545.173 where: short stacking energy: -231.524 Base-Backbone interact. energy: -0.041 local terms energy: -253.639826 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -773.805952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.805952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.115591 (E_RNA) where: Base-Base interactions energy: -544.076 where: short stacking energy: -231.093 Base-Backbone interact. energy: -0.181 local terms energy: -230.858563 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -766.227291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.227291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.576346 (E_RNA) where: Base-Base interactions energy: -537.751 where: short stacking energy: -209.919 Base-Backbone interact. energy: -0.029 local terms energy: -228.796737 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -720.919070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.919070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.581869 (E_RNA) where: Base-Base interactions energy: -508.935 where: short stacking energy: -202.656 Base-Backbone interact. energy: -0.470 local terms energy: -213.176678 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -690.683975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.683975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.592407 (E_RNA) where: Base-Base interactions energy: -482.558 where: short stacking energy: -205.798 Base-Backbone interact. energy: -0.343 local terms energy: -209.691793 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -660.688708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.688708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.475911 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -184.039 Base-Backbone interact. energy: -0.723 local terms energy: -217.282476 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -672.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.800761 (E_RNA) where: Base-Base interactions energy: -464.480 where: short stacking energy: -203.633 Base-Backbone interact. energy: 0.264 local terms energy: -209.585232 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -620.313696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.313696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.606244 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -180.624 Base-Backbone interact. energy: -2.074 local terms energy: -190.230316 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -46.569 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -823.385348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.385348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.499145 (E_RNA) where: Base-Base interactions energy: -555.892 where: short stacking energy: -241.018 Base-Backbone interact. energy: -1.746 local terms energy: -266.861348 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -68.901 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -824.664431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.664431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.146443 (E_RNA) where: Base-Base interactions energy: -576.822 where: short stacking energy: -229.480 Base-Backbone interact. energy: -0.727 local terms energy: -247.596911 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -802.414470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.414470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.568275 (E_RNA) where: Base-Base interactions energy: -554.427 where: short stacking energy: -245.509 Base-Backbone interact. energy: -0.205 local terms energy: -248.936073 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -757.878598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.878598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.294051 (E_RNA) where: Base-Base interactions energy: -530.577 where: short stacking energy: -216.505 Base-Backbone interact. energy: -0.425 local terms energy: -227.292667 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -63.567 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -745.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.112647 (E_RNA) where: Base-Base interactions energy: -517.989 where: short stacking energy: -200.427 Base-Backbone interact. energy: -0.110 local terms energy: -229.012682 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -60.933 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -755.662883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.662883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.057777 (E_RNA) where: Base-Base interactions energy: -503.113 where: short stacking energy: -205.462 Base-Backbone interact. energy: -1.641 local terms energy: -251.303285 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -695.922195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.922195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.363144 (E_RNA) where: Base-Base interactions energy: -484.896 where: short stacking energy: -186.525 Base-Backbone interact. energy: -1.121 local terms energy: -211.345817 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -696.082801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.082801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.995805 (E_RNA) where: Base-Base interactions energy: -468.709 where: short stacking energy: -208.536 Base-Backbone interact. energy: -0.158 local terms energy: -229.129265 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -63.653 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -630.055302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.055302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.620950 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -179.746 Base-Backbone interact. energy: 0.063 local terms energy: -188.938716 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 2.566 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -665.424191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.424191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.333447 (E_RNA) where: Base-Base interactions energy: -459.043 where: short stacking energy: -194.564 Base-Backbone interact. energy: -0.272 local terms energy: -207.018321 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -54.784 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -822.593543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.593543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.621746 (E_RNA) where: Base-Base interactions energy: -572.765 where: short stacking energy: -234.320 Base-Backbone interact. energy: 0.507 local terms energy: -252.363275 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -829.801546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.801546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.289726 (E_RNA) where: Base-Base interactions energy: -594.579 where: short stacking energy: -238.453 Base-Backbone interact. energy: -1.322 local terms energy: -234.389036 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -811.830156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.830156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.262325 (E_RNA) where: Base-Base interactions energy: -571.507 where: short stacking energy: -245.164 Base-Backbone interact. energy: -0.016 local terms energy: -242.738813 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -783.030456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.030456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.011208 (E_RNA) where: Base-Base interactions energy: -540.251 where: short stacking energy: -222.290 Base-Backbone interact. energy: 0.363 local terms energy: -245.123253 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -63.154 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -759.158659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.158659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.068603 (E_RNA) where: Base-Base interactions energy: -526.370 where: short stacking energy: -214.066 Base-Backbone interact. energy: 0.697 local terms energy: -235.396202 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -697.784457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.784457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.600892 (E_RNA) where: Base-Base interactions energy: -500.639 where: short stacking energy: -198.897 Base-Backbone interact. energy: 3.679 local terms energy: -201.640909 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -714.869908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.869908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.454621 (E_RNA) where: Base-Base interactions energy: -482.942 where: short stacking energy: -205.683 Base-Backbone interact. energy: -0.190 local terms energy: -232.323282 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -62.881 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -685.864618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.864618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.158617 (E_RNA) where: Base-Base interactions energy: -479.296 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.226 local terms energy: -208.636149 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -624.426805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.426805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.667843 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -198.614 Base-Backbone interact. energy: -0.203 local terms energy: -187.888107 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -636.564455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.564455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.183680 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.426 local terms energy: -211.324088 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -841.758264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.758264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.993018 (E_RNA) where: Base-Base interactions energy: -590.760 where: short stacking energy: -255.652 Base-Backbone interact. energy: -2.227 local terms energy: -249.005735 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -804.745081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.745081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.984522 (E_RNA) where: Base-Base interactions energy: -558.353 where: short stacking energy: -226.298 Base-Backbone interact. energy: 1.316 local terms energy: -247.947281 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -55.977 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -788.653231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.653231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.000685 (E_RNA) where: Base-Base interactions energy: -538.231 where: short stacking energy: -224.834 Base-Backbone interact. energy: -0.788 local terms energy: -249.981559 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -788.773287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.773287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.430686 (E_RNA) where: Base-Base interactions energy: -547.393 where: short stacking energy: -231.886 Base-Backbone interact. energy: 1.104 local terms energy: -244.141610 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -745.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.902062 (E_RNA) where: Base-Base interactions energy: -519.942 where: short stacking energy: -230.186 Base-Backbone interact. energy: -1.043 local terms energy: -224.917207 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -710.616223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.616223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.158779 (E_RNA) where: Base-Base interactions energy: -492.551 where: short stacking energy: -194.565 Base-Backbone interact. energy: -1.341 local terms energy: -217.267432 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -697.593150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.593150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.709690 (E_RNA) where: Base-Base interactions energy: -479.561 where: short stacking energy: -197.695 Base-Backbone interact. energy: 2.784 local terms energy: -221.932411 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -54.310 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -671.864919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.864919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.873044 (E_RNA) where: Base-Base interactions energy: -457.744 where: short stacking energy: -198.007 Base-Backbone interact. energy: -0.547 local terms energy: -215.581309 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -656.791026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.791026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.583842 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -195.389 Base-Backbone interact. energy: 0.132 local terms energy: -199.458985 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.793 (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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -601.614986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359239 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -147.089 Base-Backbone interact. energy: 1.794 local terms energy: -199.323475 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.016 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -840.341918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.341918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.448595 (E_RNA) where: Base-Base interactions energy: -582.294 where: short stacking energy: -235.086 Base-Backbone interact. energy: 0.730 local terms energy: -258.884307 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -811.879803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.625393 (E_RNA) where: Base-Base interactions energy: -562.708 where: short stacking energy: -234.420 Base-Backbone interact. energy: -1.145 local terms energy: -249.772577 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -72.991 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -793.151846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.151846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.368695 (E_RNA) where: Base-Base interactions energy: -551.133 where: short stacking energy: -215.082 Base-Backbone interact. energy: -0.917 local terms energy: -241.318084 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -786.103677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.103677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.507043 (E_RNA) where: Base-Base interactions energy: -550.431 where: short stacking energy: -230.002 Base-Backbone interact. energy: -0.459 local terms energy: -236.617426 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -726.947578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.947578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.367478 (E_RNA) where: Base-Base interactions energy: -494.042 where: short stacking energy: -190.719 Base-Backbone interact. energy: 1.191 local terms energy: -234.516930 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -730.532319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.532319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.647814 (E_RNA) where: Base-Base interactions energy: -495.397 where: short stacking energy: -217.504 Base-Backbone interact. energy: -0.354 local terms energy: -234.896907 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -662.370523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.370523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.113934 (E_RNA) where: Base-Base interactions energy: -460.650 where: short stacking energy: -182.077 Base-Backbone interact. energy: 1.220 local terms energy: -203.684250 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -682.670699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.670699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.984160 (E_RNA) where: Base-Base interactions energy: -460.891 where: short stacking energy: -189.048 Base-Backbone interact. energy: -0.748 local terms energy: -223.345110 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -666.056659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.056659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.588656 (E_RNA) where: Base-Base interactions energy: -470.825 where: short stacking energy: -188.255 Base-Backbone interact. energy: -1.186 local terms energy: -194.576921 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.532 (S_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: 243 Temperature: 1.350000 Total energy: -638.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.309721 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -180.568 Base-Backbone interact. energy: 6.703 local terms energy: -221.082568 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -55.383 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -841.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.951652 (E_RNA) where: Base-Base interactions energy: -592.156 where: short stacking energy: -251.498 Base-Backbone interact. energy: -0.345 local terms energy: -251.450132 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -825.095714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.095714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.700734 (E_RNA) where: Base-Base interactions energy: -567.589 where: short stacking energy: -238.660 Base-Backbone interact. energy: -1.137 local terms energy: -256.974514 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -779.872524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.872524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.174360 (E_RNA) where: Base-Base interactions energy: -524.614 where: short stacking energy: -228.744 Base-Backbone interact. energy: -1.076 local terms energy: -254.484787 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -762.979511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.979511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.161095 (E_RNA) where: Base-Base interactions energy: -533.694 where: short stacking energy: -218.044 Base-Backbone interact. energy: 0.481 local terms energy: -230.947971 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -741.609263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.609263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.704388 (E_RNA) where: Base-Base interactions energy: -517.907 where: short stacking energy: -230.258 Base-Backbone interact. energy: -0.930 local terms energy: -223.867264 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -751.669488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.669488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.162164 (E_RNA) where: Base-Base interactions energy: -506.366 where: short stacking energy: -225.866 Base-Backbone interact. energy: -0.395 local terms energy: -245.401243 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -706.025420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.025420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.137089 (E_RNA) where: Base-Base interactions energy: -480.338 where: short stacking energy: -212.430 Base-Backbone interact. energy: 0.165 local terms energy: -227.964300 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -56.089 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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -666.872502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.872502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.630106 (E_RNA) where: Base-Base interactions energy: -460.098 where: short stacking energy: -188.007 Base-Backbone interact. energy: -0.191 local terms energy: -208.341243 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -633.572811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.572811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.918451 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -177.552 Base-Backbone interact. energy: 1.135 local terms energy: -191.736190 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -622.520963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.520963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.292693 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -177.934 Base-Backbone interact. energy: -0.528 local terms energy: -200.089078 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -42.569 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -850.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.658892 (E_RNA) where: Base-Base interactions energy: -575.174 where: short stacking energy: -250.642 Base-Backbone interact. energy: -0.607 local terms energy: -276.877372 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -834.476598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.476598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.703437 (E_RNA) where: Base-Base interactions energy: -571.334 where: short stacking energy: -239.859 Base-Backbone interact. energy: -1.242 local terms energy: -264.127295 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -799.349811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.349811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.128273 (E_RNA) where: Base-Base interactions energy: -555.874 where: short stacking energy: -232.450 Base-Backbone interact. energy: -0.254 local terms energy: -244.000567 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -70.378 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -798.088192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.088192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.500863 (E_RNA) where: Base-Base interactions energy: -556.499 where: short stacking energy: -241.816 Base-Backbone interact. energy: -0.583 local terms energy: -243.418481 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -737.379996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.379996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.615547 (E_RNA) where: Base-Base interactions energy: -512.491 where: short stacking energy: -212.235 Base-Backbone interact. energy: -0.228 local terms energy: -224.896360 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -759.749362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.749362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.462080 (E_RNA) where: Base-Base interactions energy: -523.567 where: short stacking energy: -220.097 Base-Backbone interact. energy: -0.761 local terms energy: -237.133940 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -67.261 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -689.876898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.876898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.882215 (E_RNA) where: Base-Base interactions energy: -479.137 where: short stacking energy: -210.048 Base-Backbone interact. energy: 1.621 local terms energy: -214.366117 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -63.748 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -662.638206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.638206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.137624 (E_RNA) where: Base-Base interactions energy: -450.812 where: short stacking energy: -192.024 Base-Backbone interact. energy: -0.649 local terms energy: -213.676673 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -53.057 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -629.437202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.437202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.752448 (E_RNA) where: Base-Base interactions energy: -449.448 where: short stacking energy: -170.916 Base-Backbone interact. energy: -1.040 local terms energy: -180.264527 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -34.346 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -645.935941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.935941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.183945 (E_RNA) where: Base-Base interactions energy: -459.356 where: short stacking energy: -174.583 Base-Backbone interact. energy: 0.279 local terms energy: -188.106646 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -842.576335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.576335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.777581 (E_RNA) where: Base-Base interactions energy: -583.063 where: short stacking energy: -245.876 Base-Backbone interact. energy: -1.301 local terms energy: -260.413681 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -833.791227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.791227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.472458 (E_RNA) where: Base-Base interactions energy: -571.069 where: short stacking energy: -238.617 Base-Backbone interact. energy: -0.213 local terms energy: -264.190054 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -801.793039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.793039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.045143 (E_RNA) where: Base-Base interactions energy: -536.188 where: short stacking energy: -238.416 Base-Backbone interact. energy: -0.402 local terms energy: -267.455057 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -780.254779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.254779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.286359 (E_RNA) where: Base-Base interactions energy: -530.416 where: short stacking energy: -224.796 Base-Backbone interact. energy: -2.081 local terms energy: -249.789810 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -62.517 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -759.486936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.486936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.503659 (E_RNA) where: Base-Base interactions energy: -510.622 where: short stacking energy: -223.823 Base-Backbone interact. energy: -0.074 local terms energy: -250.807478 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -751.095826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.095826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.434888 (E_RNA) where: Base-Base interactions energy: -499.117 where: short stacking energy: -196.985 Base-Backbone interact. energy: -1.040 local terms energy: -251.278470 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -683.019236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.019236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.706287 (E_RNA) where: Base-Base interactions energy: -470.813 where: short stacking energy: -198.505 Base-Backbone interact. energy: 1.398 local terms energy: -216.291038 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -624.442110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.442110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.319748 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -177.797 Base-Backbone interact. energy: 0.312 local terms energy: -186.747346 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -647.810224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.810224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.189678 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -194.168 Base-Backbone interact. energy: -1.120 local terms energy: -208.634445 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -631.090566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.090566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.082795 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -163.345 Base-Backbone interact. energy: 0.471 local terms energy: -193.552419 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.992 (S_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: 247 Temperature: 0.900000 Total energy: -826.373298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.373298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.900517 (E_RNA) where: Base-Base interactions energy: -567.645 where: short stacking energy: -246.347 Base-Backbone interact. energy: -0.427 local terms energy: -261.828139 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -66.950 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -811.686218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.686218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.077093 (E_RNA) where: Base-Base interactions energy: -549.780 where: short stacking energy: -250.388 Base-Backbone interact. energy: -0.487 local terms energy: -262.810856 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -83.735 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -803.718828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.718828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.234057 (E_RNA) where: Base-Base interactions energy: -565.576 where: short stacking energy: -227.896 Base-Backbone interact. energy: -0.300 local terms energy: -238.357322 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -62.214 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -749.932600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.932600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.398593 (E_RNA) where: Base-Base interactions energy: -519.436 where: short stacking energy: -211.506 Base-Backbone interact. energy: -2.054 local terms energy: -230.908007 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -771.929492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.929492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.124455 (E_RNA) where: Base-Base interactions energy: -521.425 where: short stacking energy: -230.945 Base-Backbone interact. energy: -0.496 local terms energy: -251.203784 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -66.736 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -724.996484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.996484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.456952 (E_RNA) where: Base-Base interactions energy: -497.363 where: short stacking energy: -203.353 Base-Backbone interact. energy: -0.256 local terms energy: -227.838265 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -672.787349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.787349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.010076 (E_RNA) where: Base-Base interactions energy: -468.605 where: short stacking energy: -176.999 Base-Backbone interact. energy: -0.629 local terms energy: -204.776415 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -640.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.069192 (E_RNA) where: Base-Base interactions energy: -448.523 where: short stacking energy: -191.430 Base-Backbone interact. energy: 1.547 local terms energy: -195.093557 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -50.573 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -606.434683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320357 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -157.998 Base-Backbone interact. energy: 0.489 local terms energy: -199.762875 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -612.582095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.582095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.648700 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.359 local terms energy: -197.097592 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -832.059868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.059868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.835897 (E_RNA) where: Base-Base interactions energy: -569.699 where: short stacking energy: -264.264 Base-Backbone interact. energy: -0.679 local terms energy: -265.458080 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -815.348372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.348372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.905981 (E_RNA) where: Base-Base interactions energy: -554.578 where: short stacking energy: -241.650 Base-Backbone interact. energy: -0.115 local terms energy: -262.213625 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -77.209 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -786.945605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.945605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.312955 (E_RNA) where: Base-Base interactions energy: -549.953 where: short stacking energy: -217.535 Base-Backbone interact. energy: -0.137 local terms energy: -238.222584 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -750.417079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.417079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.264138 (E_RNA) where: Base-Base interactions energy: -525.894 where: short stacking energy: -225.123 Base-Backbone interact. energy: -0.408 local terms energy: -225.961658 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -730.945330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.945330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.444941 (E_RNA) where: Base-Base interactions energy: -503.873 where: short stacking energy: -211.600 Base-Backbone interact. energy: -0.676 local terms energy: -226.895687 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -740.479389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.479389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.076652 (E_RNA) where: Base-Base interactions energy: -500.106 where: short stacking energy: -200.056 Base-Backbone interact. energy: 1.777 local terms energy: -242.747258 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -59.608 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -686.131406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.131406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.461358 (E_RNA) where: Base-Base interactions energy: -477.689 where: short stacking energy: -201.187 Base-Backbone interact. energy: -0.400 local terms energy: -208.372601 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -59.847 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -665.193657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.193657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.844361 (E_RNA) where: Base-Base interactions energy: -458.573 where: short stacking energy: -181.071 Base-Backbone interact. energy: -0.827 local terms energy: -206.444361 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -605.996253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425512 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.610 local terms energy: -208.773427 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -45.174 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -605.915867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.459453 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.909 local terms energy: -202.730299 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -836.181977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.181977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.967415 (E_RNA) where: Base-Base interactions energy: -580.700 where: short stacking energy: -262.445 Base-Backbone interact. energy: -1.400 local terms energy: -256.867177 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -809.434171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.434171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.235841 (E_RNA) where: Base-Base interactions energy: -559.583 where: short stacking energy: -237.949 Base-Backbone interact. energy: -0.780 local terms energy: -251.873543 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -809.681525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.681525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.442467 (E_RNA) where: Base-Base interactions energy: -559.832 where: short stacking energy: -241.452 Base-Backbone interact. energy: -0.850 local terms energy: -250.760787 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -744.405667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.405667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.756751 (E_RNA) where: Base-Base interactions energy: -508.227 where: short stacking energy: -214.983 Base-Backbone interact. energy: -0.736 local terms energy: -236.794116 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -742.105493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.105493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.911804 (E_RNA) where: Base-Base interactions energy: -511.372 where: short stacking energy: -237.391 Base-Backbone interact. energy: -0.064 local terms energy: -231.475947 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -709.607705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.607705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.610349 (E_RNA) where: Base-Base interactions energy: -478.670 where: short stacking energy: -210.217 Base-Backbone interact. energy: -0.176 local terms energy: -231.763594 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -706.892508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.892508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.389787 (E_RNA) where: Base-Base interactions energy: -491.160 where: short stacking energy: -211.785 Base-Backbone interact. energy: 1.438 local terms energy: -218.668447 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -63.849 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -703.452123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.452123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.475586 (E_RNA) where: Base-Base interactions energy: -495.148 where: short stacking energy: -210.701 Base-Backbone interact. energy: -0.892 local terms energy: -208.435589 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -62.371 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -597.590238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433567 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.708 local terms energy: -183.055714 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -600.754609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746368 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.878 local terms energy: -183.664206 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 2.992 (S_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: 250 Temperature: 0.900000 Total energy: -838.317264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.317264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.364131 (E_RNA) where: Base-Base interactions energy: -577.215 where: short stacking energy: -245.782 Base-Backbone interact. energy: -0.941 local terms energy: -263.208302 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -67.898 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -808.095448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.095448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.664341 (E_RNA) where: Base-Base interactions energy: -559.223 where: short stacking energy: -235.117 Base-Backbone interact. energy: -0.402 local terms energy: -250.039446 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -70.721 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: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -793.458589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.458589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.961495 (E_RNA) where: Base-Base interactions energy: -532.310 where: short stacking energy: -227.592 Base-Backbone interact. energy: -0.200 local terms energy: -261.451507 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -735.802312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.802312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.109528 (E_RNA) where: Base-Base interactions energy: -504.466 where: short stacking energy: -209.488 Base-Backbone interact. energy: 0.055 local terms energy: -231.698709 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -735.802351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.802351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.131126 (E_RNA) where: Base-Base interactions energy: -483.262 where: short stacking energy: -211.823 Base-Backbone interact. energy: 6.125 local terms energy: -258.994482 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -704.840248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.840248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.583795 (E_RNA) where: Base-Base interactions energy: -493.582 where: short stacking energy: -215.371 Base-Backbone interact. energy: -0.106 local terms energy: -211.896503 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -57.410 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: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -710.337795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.482183 (E_RNA) where: Base-Base interactions energy: -494.323 where: short stacking energy: -208.925 Base-Backbone interact. energy: -0.002 local terms energy: -218.157330 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -684.994083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.994083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.183212 (E_RNA) where: Base-Base interactions energy: -473.185 where: short stacking energy: -196.521 Base-Backbone interact. energy: -1.211 local terms energy: -211.787636 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -53.154 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -616.910497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.910497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.987892 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -163.692 Base-Backbone interact. energy: 1.019 local terms energy: -196.695128 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 3.077 (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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -583.209300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398629 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.114 local terms energy: -185.300899 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -836.192379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.192379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.522800 (E_RNA) where: Base-Base interactions energy: -575.443 where: short stacking energy: -242.056 Base-Backbone interact. energy: -0.247 local terms energy: -262.832335 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: 2.330 (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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -825.932973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.932973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.240091 (E_RNA) where: Base-Base interactions energy: -580.150 where: short stacking energy: -243.861 Base-Backbone interact. energy: -0.430 local terms energy: -246.660457 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -68.521 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -766.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.908876 (E_RNA) where: Base-Base interactions energy: -524.985 where: short stacking energy: -233.614 Base-Backbone interact. energy: -1.750 local terms energy: -240.174209 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -769.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.946237 (E_RNA) where: Base-Base interactions energy: -526.848 where: short stacking energy: -225.153 Base-Backbone interact. energy: -1.068 local terms energy: -244.030855 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -69.148 Dist. restrs. and SS energy: 2.462 (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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -739.126518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.126518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.458719 (E_RNA) where: Base-Base interactions energy: -505.828 where: short stacking energy: -222.261 Base-Backbone interact. energy: -0.110 local terms energy: -234.520098 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -719.683646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.683646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.839489 (E_RNA) where: Base-Base interactions energy: -502.378 where: short stacking energy: -206.705 Base-Backbone interact. energy: -0.252 local terms energy: -218.209334 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 1.156 (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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -692.550642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.550642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.126692 (E_RNA) where: Base-Base interactions energy: -471.778 where: short stacking energy: -204.052 Base-Backbone interact. energy: -0.039 local terms energy: -223.309283 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -62.398 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -681.664414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.664414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.240541 (E_RNA) where: Base-Base interactions energy: -472.111 where: short stacking energy: -187.988 Base-Backbone interact. energy: -0.320 local terms energy: -209.809224 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -56.265 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -627.942082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.942082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.515616 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -176.991 Base-Backbone interact. energy: 2.260 local terms energy: -191.674270 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -589.230909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702236 (E_RNA) where: Base-Base interactions energy: -392.491 where: short stacking energy: -162.939 Base-Backbone interact. energy: -1.499 local terms energy: -198.712618 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -831.104897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.104897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.281733 (E_RNA) where: Base-Base interactions energy: -583.716 where: short stacking energy: -238.653 Base-Backbone interact. energy: -1.667 local terms energy: -246.898070 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -822.517963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.517963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.060492 (E_RNA) where: Base-Base interactions energy: -567.634 where: short stacking energy: -238.312 Base-Backbone interact. energy: -1.271 local terms energy: -256.155814 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -75.925 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -771.645465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.645465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.556211 (E_RNA) where: Base-Base interactions energy: -529.700 where: short stacking energy: -229.013 Base-Backbone interact. energy: -0.254 local terms energy: -242.601585 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -790.428887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.428887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.083590 (E_RNA) where: Base-Base interactions energy: -556.425 where: short stacking energy: -234.060 Base-Backbone interact. energy: -0.796 local terms energy: -234.862629 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -726.117292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.117292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.532420 (E_RNA) where: Base-Base interactions energy: -498.096 where: short stacking energy: -220.910 Base-Backbone interact. energy: -1.259 local terms energy: -227.177648 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -713.751089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.751089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.232752 (E_RNA) where: Base-Base interactions energy: -494.243 where: short stacking energy: -212.256 Base-Backbone interact. energy: -0.358 local terms energy: -219.632287 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -53.617 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -699.963278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.963278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.921967 (E_RNA) where: Base-Base interactions energy: -473.990 where: short stacking energy: -213.292 Base-Backbone interact. energy: -0.200 local terms energy: -228.732567 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -68.619 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -659.722671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.722671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.836447 (E_RNA) where: Base-Base interactions energy: -468.284 where: short stacking energy: -185.479 Base-Backbone interact. energy: -0.169 local terms energy: -192.384025 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -52.256 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -642.683849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.683849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.770848 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.684 local terms energy: -200.352818 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -54.432 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -580.619110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127651 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -173.294 Base-Backbone interact. energy: 0.772 local terms energy: -168.617891 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -842.549197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.549197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.356663 (E_RNA) where: Base-Base interactions energy: -574.902 where: short stacking energy: -257.916 Base-Backbone interact. energy: -0.023 local terms energy: -269.432312 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -798.979753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.979753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.262740 (E_RNA) where: Base-Base interactions energy: -541.226 where: short stacking energy: -238.908 Base-Backbone interact. energy: 0.480 local terms energy: -259.517291 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -787.658278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.658278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.094952 (E_RNA) where: Base-Base interactions energy: -534.312 where: short stacking energy: -233.338 Base-Backbone interact. energy: -0.433 local terms energy: -256.349481 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -806.623472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.623472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.178498 (E_RNA) where: Base-Base interactions energy: -561.247 where: short stacking energy: -249.382 Base-Backbone interact. energy: 0.106 local terms energy: -247.037679 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -74.736 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -743.343969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.343969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.025741 (E_RNA) where: Base-Base interactions energy: -505.487 where: short stacking energy: -224.276 Base-Backbone interact. energy: 0.660 local terms energy: -239.198680 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -713.511152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.511152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.678820 (E_RNA) where: Base-Base interactions energy: -490.127 where: short stacking energy: -214.665 Base-Backbone interact. energy: -0.760 local terms energy: -224.792621 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -62.110 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -693.876799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.876799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.210256 (E_RNA) where: Base-Base interactions energy: -481.419 where: short stacking energy: -197.546 Base-Backbone interact. energy: 0.748 local terms energy: -214.538402 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -670.574559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.574559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.476884 (E_RNA) where: Base-Base interactions energy: -479.510 where: short stacking energy: -185.832 Base-Backbone interact. energy: -0.358 local terms energy: -192.608584 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -44.327 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -646.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.405592 (E_RNA) where: Base-Base interactions energy: -469.307 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.473 local terms energy: -176.625849 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -35.525 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: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -563.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193843 (E_RNA) where: Base-Base interactions energy: -376.379 where: short stacking energy: -151.398 Base-Backbone interact. energy: 0.684 local terms energy: -192.498654 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -826.170714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.170714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.451415 (E_RNA) where: Base-Base interactions energy: -563.270 where: short stacking energy: -248.185 Base-Backbone interact. energy: 1.275 local terms energy: -265.456069 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -805.799113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.799113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.462198 (E_RNA) where: Base-Base interactions energy: -547.899 where: short stacking energy: -245.055 Base-Backbone interact. energy: -0.457 local terms energy: -259.106279 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -800.450685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.450685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.008343 (E_RNA) where: Base-Base interactions energy: -551.848 where: short stacking energy: -223.923 Base-Backbone interact. energy: -0.274 local terms energy: -249.886512 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -69.704 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -768.749810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.749810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.000853 (E_RNA) where: Base-Base interactions energy: -544.638 where: short stacking energy: -228.740 Base-Backbone interact. energy: -0.033 local terms energy: -227.330566 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -742.192149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.192149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.819351 (E_RNA) where: Base-Base interactions energy: -518.984 where: short stacking energy: -224.928 Base-Backbone interact. energy: -1.197 local terms energy: -222.638732 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -726.981820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.981820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.426368 (E_RNA) where: Base-Base interactions energy: -502.922 where: short stacking energy: -211.776 Base-Backbone interact. energy: -0.367 local terms energy: -226.137867 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -707.845169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.845169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.836055 (E_RNA) where: Base-Base interactions energy: -496.084 where: short stacking energy: -202.409 Base-Backbone interact. energy: 0.107 local terms energy: -212.858410 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -684.629743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.629743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.738794 (E_RNA) where: Base-Base interactions energy: -467.377 where: short stacking energy: -197.113 Base-Backbone interact. energy: -0.456 local terms energy: -218.905750 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -648.181923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.181923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.488111 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -180.517 Base-Backbone interact. energy: -0.638 local terms energy: -208.086752 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -42.417 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -589.795185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446580 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -164.478 Base-Backbone interact. energy: -2.069 local terms energy: -169.010570 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -36.643 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -841.936214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.936214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.339165 (E_RNA) where: Base-Base interactions energy: -579.062 where: short stacking energy: -255.123 Base-Backbone interact. energy: -0.056 local terms energy: -264.220550 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -824.887134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.887134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.088947 (E_RNA) where: Base-Base interactions energy: -564.645 where: short stacking energy: -244.553 Base-Backbone interact. energy: -0.401 local terms energy: -261.043401 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -785.852239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.852239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.554794 (E_RNA) where: Base-Base interactions energy: -546.150 where: short stacking energy: -231.208 Base-Backbone interact. energy: -0.499 local terms energy: -240.905741 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -778.712191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.712191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.013726 (E_RNA) where: Base-Base interactions energy: -533.241 where: short stacking energy: -225.627 Base-Backbone interact. energy: 0.152 local terms energy: -247.924800 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -67.845 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -743.111332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.111332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.951860 (E_RNA) where: Base-Base interactions energy: -506.785 where: short stacking energy: -202.869 Base-Backbone interact. energy: -0.120 local terms energy: -238.046294 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -61.360 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -717.401840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.401840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.490514 (E_RNA) where: Base-Base interactions energy: -496.586 where: short stacking energy: -209.771 Base-Backbone interact. energy: -0.163 local terms energy: -221.740629 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -64.509 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -724.882758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.289637 (E_RNA) where: Base-Base interactions energy: -499.170 where: short stacking energy: -208.278 Base-Backbone interact. energy: -0.708 local terms energy: -227.411873 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -60.422 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -670.261662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.261662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.186377 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -172.446 Base-Backbone interact. energy: 0.472 local terms energy: -224.476193 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -664.123117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.123117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.634767 (E_RNA) where: Base-Base interactions energy: -460.960 where: short stacking energy: -192.915 Base-Backbone interact. energy: 1.428 local terms energy: -207.103166 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 2.512 (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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -620.882307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240782 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -169.143 Base-Backbone interact. energy: -1.996 local terms energy: -188.053197 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -42.333 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -852.560021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.560021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.619350 (E_RNA) where: Base-Base interactions energy: -589.046 where: short stacking energy: -265.550 Base-Backbone interact. energy: -0.400 local terms energy: -265.173688 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -799.467968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.467968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.475655 (E_RNA) where: Base-Base interactions energy: -535.547 where: short stacking energy: -236.365 Base-Backbone interact. energy: -0.074 local terms energy: -265.854601 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -792.716485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.716485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.784668 (E_RNA) where: Base-Base interactions energy: -536.447 where: short stacking energy: -227.992 Base-Backbone interact. energy: -0.726 local terms energy: -257.611731 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -800.203272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.203272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.977781 (E_RNA) where: Base-Base interactions energy: -558.364 where: short stacking energy: -259.374 Base-Backbone interact. energy: -0.230 local terms energy: -243.383683 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -728.456977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.456977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.249375 (E_RNA) where: Base-Base interactions energy: -504.229 where: short stacking energy: -221.805 Base-Backbone interact. energy: -0.358 local terms energy: -224.662582 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -66.555 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -738.656385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.656385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.915356 (E_RNA) where: Base-Base interactions energy: -517.285 where: short stacking energy: -211.931 Base-Backbone interact. energy: -0.176 local terms energy: -221.454288 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -60.309 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -678.732680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.732680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.138369 (E_RNA) where: Base-Base interactions energy: -478.103 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.428 local terms energy: -200.607784 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -697.808578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.808578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.404244 (E_RNA) where: Base-Base interactions energy: -484.613 where: short stacking energy: -193.624 Base-Backbone interact. energy: -1.229 local terms energy: -214.562456 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -625.836912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.836912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.062654 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -177.842 Base-Backbone interact. energy: 1.153 local terms energy: -195.535808 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -46.941 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -646.710213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.710213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.834266 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -186.589 Base-Backbone interact. energy: 0.309 local terms energy: -205.318865 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -853.532739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.532739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.662803 (E_RNA) where: Base-Base interactions energy: -574.493 where: short stacking energy: -272.788 Base-Backbone interact. energy: -0.043 local terms energy: -281.126697 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -82.446 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -826.900737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.900737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.920959 (E_RNA) where: Base-Base interactions energy: -575.350 where: short stacking energy: -236.744 Base-Backbone interact. energy: -0.991 local terms energy: -252.580290 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -774.391048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.391048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.684735 (E_RNA) where: Base-Base interactions energy: -525.317 where: short stacking energy: -230.257 Base-Backbone interact. energy: -0.546 local terms energy: -249.820890 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -67.507 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -784.975612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.975612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.254103 (E_RNA) where: Base-Base interactions energy: -532.114 where: short stacking energy: -232.834 Base-Backbone interact. energy: -1.487 local terms energy: -253.653316 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -67.467 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: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -722.615909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.615909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.330093 (E_RNA) where: Base-Base interactions energy: -503.624 where: short stacking energy: -211.432 Base-Backbone interact. energy: -0.209 local terms energy: -219.497581 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -747.591900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.591900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.091278 (E_RNA) where: Base-Base interactions energy: -510.566 where: short stacking energy: -205.155 Base-Backbone interact. energy: -1.189 local terms energy: -236.336860 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -70.336 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -703.828146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.828146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.312400 (E_RNA) where: Base-Base interactions energy: -511.969 where: short stacking energy: -203.296 Base-Backbone interact. energy: -0.737 local terms energy: -192.606759 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -684.881928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.881928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.977785 (E_RNA) where: Base-Base interactions energy: -472.933 where: short stacking energy: -191.213 Base-Backbone interact. energy: 2.302 local terms energy: -216.346488 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -615.795800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.795800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.387869 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -152.928 Base-Backbone interact. energy: -1.182 local terms energy: -198.116719 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -621.792764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.792764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.116257 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -183.129 Base-Backbone interact. energy: -0.901 local terms energy: -193.270483 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -830.456233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.456233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.203296 (E_RNA) where: Base-Base interactions energy: -571.087 where: short stacking energy: -263.943 Base-Backbone interact. energy: -0.010 local terms energy: -261.106334 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -77.788 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -779.470324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.470324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.520934 (E_RNA) where: Base-Base interactions energy: -527.037 where: short stacking energy: -236.899 Base-Backbone interact. energy: -0.143 local terms energy: -254.341375 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -63.520 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -777.352730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.352730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.324895 (E_RNA) where: Base-Base interactions energy: -530.534 where: short stacking energy: -229.381 Base-Backbone interact. energy: -0.069 local terms energy: -247.722049 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -72.216 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -784.831966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.831966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.284205 (E_RNA) where: Base-Base interactions energy: -536.786 where: short stacking energy: -241.121 Base-Backbone interact. energy: -0.993 local terms energy: -248.504929 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -78.402 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -728.783894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.783894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.480793 (E_RNA) where: Base-Base interactions energy: -486.503 where: short stacking energy: -205.384 Base-Backbone interact. energy: 0.306 local terms energy: -243.283508 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -68.761 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -714.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.651059 (E_RNA) where: Base-Base interactions energy: -480.276 where: short stacking energy: -207.819 Base-Backbone interact. energy: -1.190 local terms energy: -233.184926 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -695.689502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.689502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.906875 (E_RNA) where: Base-Base interactions energy: -492.358 where: short stacking energy: -193.679 Base-Backbone interact. energy: -1.303 local terms energy: -203.245465 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -51.459 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: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -684.576535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.576535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.264328 (E_RNA) where: Base-Base interactions energy: -481.314 where: short stacking energy: -198.714 Base-Backbone interact. energy: 0.221 local terms energy: -206.171715 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -51.248 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -658.649598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.649598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.874769 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -193.446 Base-Backbone interact. energy: -1.208 local terms energy: -217.873144 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -600.550610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101688 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.315 local terms energy: -186.686870 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -46.750 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -838.390773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.390773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.839150 (E_RNA) where: Base-Base interactions energy: -584.989 where: short stacking energy: -265.005 Base-Backbone interact. energy: -0.111 local terms energy: -255.739560 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -794.008122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.008122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.696844 (E_RNA) where: Base-Base interactions energy: -534.014 where: short stacking energy: -220.752 Base-Backbone interact. energy: -1.642 local terms energy: -260.040652 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 1.689 (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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -805.798868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.798868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.069137 (E_RNA) where: Base-Base interactions energy: -548.963 where: short stacking energy: -242.582 Base-Backbone interact. energy: -0.110 local terms energy: -258.995176 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -75.992 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -773.118232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.118232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.019399 (E_RNA) where: Base-Base interactions energy: -522.699 where: short stacking energy: -222.274 Base-Backbone interact. energy: -0.316 local terms energy: -252.003866 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -747.272821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.272821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.501758 (E_RNA) where: Base-Base interactions energy: -528.191 where: short stacking energy: -221.914 Base-Backbone interact. energy: -0.146 local terms energy: -220.164270 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -720.755706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.755706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.480401 (E_RNA) where: Base-Base interactions energy: -509.804 where: short stacking energy: -211.702 Base-Backbone interact. energy: -0.814 local terms energy: -210.862319 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -55.944 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -695.485192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.485192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.085218 (E_RNA) where: Base-Base interactions energy: -488.921 where: short stacking energy: -206.573 Base-Backbone interact. energy: -0.360 local terms energy: -207.803899 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -679.939189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.939189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.121367 (E_RNA) where: Base-Base interactions energy: -480.852 where: short stacking energy: -192.407 Base-Backbone interact. energy: -0.443 local terms energy: -198.826393 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -643.237120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.237120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.523691 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.058 local terms energy: -208.644456 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -604.074404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.103650 (E_RNA) where: Base-Base interactions energy: -443.857 where: short stacking energy: -158.247 Base-Backbone interact. energy: 1.090 local terms energy: -162.336690 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 1.029 (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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -823.715085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.534916 (E_RNA) where: Base-Base interactions energy: -558.754 where: short stacking energy: -246.070 Base-Backbone interact. energy: -1.531 local terms energy: -265.249832 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: 1.820 (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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -808.670792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.670792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.368318 (E_RNA) where: Base-Base interactions energy: -545.645 where: short stacking energy: -242.423 Base-Backbone interact. energy: -0.514 local terms energy: -263.209949 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -76.248 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -787.282621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.282621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.938494 (E_RNA) where: Base-Base interactions energy: -542.725 where: short stacking energy: -236.601 Base-Backbone interact. energy: -0.157 local terms energy: -245.055735 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -769.070082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.070082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.086023 (E_RNA) where: Base-Base interactions energy: -515.250 where: short stacking energy: -231.583 Base-Backbone interact. energy: -0.772 local terms energy: -255.064172 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 2.016 (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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -772.596315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.596315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.291902 (E_RNA) where: Base-Base interactions energy: -535.105 where: short stacking energy: -219.222 Base-Backbone interact. energy: -1.240 local terms energy: -236.946165 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -68.608 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -740.625327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.625327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.859883 (E_RNA) where: Base-Base interactions energy: -516.896 where: short stacking energy: -222.743 Base-Backbone interact. energy: -0.064 local terms energy: -224.900658 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -66.072 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -720.896158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.896158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.944113 (E_RNA) where: Base-Base interactions energy: -500.219 where: short stacking energy: -215.554 Base-Backbone interact. energy: -0.127 local terms energy: -222.598358 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -55.849 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -673.684619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.684619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.761234 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -181.568 Base-Backbone interact. energy: -0.824 local terms energy: -198.360769 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -45.538 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -643.706983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.706983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.886707 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -172.292 Base-Backbone interact. energy: 0.265 local terms energy: -202.954188 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -624.802677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.802677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.595442 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -183.324 Base-Backbone interact. energy: -0.985 local terms energy: -183.470641 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -46.309 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -828.811589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.811589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.445308 (E_RNA) where: Base-Base interactions energy: -573.659 where: short stacking energy: -251.130 Base-Backbone interact. energy: -0.633 local terms energy: -256.153157 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -789.348630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.348630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.345260 (E_RNA) where: Base-Base interactions energy: -557.947 where: short stacking energy: -220.586 Base-Backbone interact. energy: -0.139 local terms energy: -232.259610 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -58.952 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: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -788.645480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.645480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.570608 (E_RNA) where: Base-Base interactions energy: -546.328 where: short stacking energy: -239.956 Base-Backbone interact. energy: -0.426 local terms energy: -242.815923 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -71.520 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -762.367318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.367318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.846495 (E_RNA) where: Base-Base interactions energy: -520.818 where: short stacking energy: -230.247 Base-Backbone interact. energy: 1.340 local terms energy: -245.368520 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -774.850590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.850590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.505591 (E_RNA) where: Base-Base interactions energy: -530.794 where: short stacking energy: -229.779 Base-Backbone interact. energy: -0.892 local terms energy: -245.820290 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -730.634407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.634407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.114804 (E_RNA) where: Base-Base interactions energy: -499.076 where: short stacking energy: -215.398 Base-Backbone interact. energy: 1.014 local terms energy: -234.053269 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -720.833903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.833903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.255180 (E_RNA) where: Base-Base interactions energy: -510.206 where: short stacking energy: -213.036 Base-Backbone interact. energy: 1.612 local terms energy: -214.660822 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -674.540742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.540742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.858235 (E_RNA) where: Base-Base interactions energy: -478.908 where: short stacking energy: -202.850 Base-Backbone interact. energy: -1.068 local terms energy: -194.881383 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -682.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.605906 (E_RNA) where: Base-Base interactions energy: -477.432 where: short stacking energy: -208.642 Base-Backbone interact. energy: -1.819 local terms energy: -204.354804 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -663.696301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.696301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.406256 (E_RNA) where: Base-Base interactions energy: -469.927 where: short stacking energy: -205.648 Base-Backbone interact. energy: 1.908 local terms energy: -196.387562 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -56.829 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -831.687645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.687645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.670794 (E_RNA) where: Base-Base interactions energy: -585.742 where: short stacking energy: -249.141 Base-Backbone interact. energy: -1.093 local terms energy: -246.836078 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -802.569874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.569874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.190358 (E_RNA) where: Base-Base interactions energy: -560.487 where: short stacking energy: -223.893 Base-Backbone interact. energy: 0.275 local terms energy: -242.978533 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -791.321291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.321291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.603495 (E_RNA) where: Base-Base interactions energy: -531.222 where: short stacking energy: -233.972 Base-Backbone interact. energy: 1.055 local terms energy: -262.436116 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: 1.282 (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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -769.153518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.153518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.445192 (E_RNA) where: Base-Base interactions energy: -518.109 where: short stacking energy: -240.325 Base-Backbone interact. energy: -0.212 local terms energy: -252.124034 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -70.435 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -749.091497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.091497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.597248 (E_RNA) where: Base-Base interactions energy: -522.999 where: short stacking energy: -222.819 Base-Backbone interact. energy: -0.875 local terms energy: -226.722559 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -64.652 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -719.850366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.850366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.080967 (E_RNA) where: Base-Base interactions energy: -487.142 where: short stacking energy: -222.843 Base-Backbone interact. energy: -0.547 local terms energy: -235.392090 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -693.391019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.391019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.196129 (E_RNA) where: Base-Base interactions energy: -485.519 where: short stacking energy: -207.594 Base-Backbone interact. energy: -0.595 local terms energy: -208.082204 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -58.667 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -672.233500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.233500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.941223 (E_RNA) where: Base-Base interactions energy: -465.296 where: short stacking energy: -211.961 Base-Backbone interact. energy: -0.095 local terms energy: -210.550728 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -59.425 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -664.947273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.947273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.882766 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -183.941 Base-Backbone interact. energy: -0.711 local terms energy: -202.469507 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -58.211 Dist. restrs. and SS energy: 1.935 (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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -674.394788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.394788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.638679 (E_RNA) where: Base-Base interactions energy: -481.441 where: short stacking energy: -196.200 Base-Backbone interact. energy: 0.035 local terms energy: -195.233073 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -851.530821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.530821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.297505 (E_RNA) where: Base-Base interactions energy: -583.138 where: short stacking energy: -258.156 Base-Backbone interact. energy: 0.080 local terms energy: -269.239220 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -79.150 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -812.136326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.136326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.529163 (E_RNA) where: Base-Base interactions energy: -574.568 where: short stacking energy: -225.361 Base-Backbone interact. energy: -0.538 local terms energy: -238.422969 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -792.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.109429 (E_RNA) where: Base-Base interactions energy: -552.598 where: short stacking energy: -239.366 Base-Backbone interact. energy: -0.223 local terms energy: -241.288392 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -766.152324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.152324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.712193 (E_RNA) where: Base-Base interactions energy: -522.988 where: short stacking energy: -218.653 Base-Backbone interact. energy: -0.059 local terms energy: -243.664740 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -767.822197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.822197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.286425 (E_RNA) where: Base-Base interactions energy: -544.817 where: short stacking energy: -224.515 Base-Backbone interact. energy: -1.067 local terms energy: -222.401855 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -734.510901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.510901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.894374 (E_RNA) where: Base-Base interactions energy: -513.962 where: short stacking energy: -207.317 Base-Backbone interact. energy: 2.582 local terms energy: -223.513784 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -709.861448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.861448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.529837 (E_RNA) where: Base-Base interactions energy: -480.454 where: short stacking energy: -214.894 Base-Backbone interact. energy: -0.668 local terms energy: -230.407849 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -681.871062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.871062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.729710 (E_RNA) where: Base-Base interactions energy: -473.969 where: short stacking energy: -197.843 Base-Backbone interact. energy: -0.785 local terms energy: -207.975969 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -635.968793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.968793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.913729 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.495 local terms energy: -196.344362 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -46.912 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -671.156036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.156036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.595141 (E_RNA) where: Base-Base interactions energy: -471.441 where: short stacking energy: -189.139 Base-Backbone interact. energy: 0.309 local terms energy: -200.463013 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -838.856537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.856537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.822339 (E_RNA) where: Base-Base interactions energy: -579.487 where: short stacking energy: -267.439 Base-Backbone interact. energy: -0.801 local terms energy: -260.534108 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -796.320807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.320807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.830964 (E_RNA) where: Base-Base interactions energy: -550.176 where: short stacking energy: -218.100 Base-Backbone interact. energy: -0.038 local terms energy: -250.616899 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -66.496 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -791.184574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.184574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.489060 (E_RNA) where: Base-Base interactions energy: -547.520 where: short stacking energy: -234.999 Base-Backbone interact. energy: -0.218 local terms energy: -245.751828 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -761.002620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.002620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.723963 (E_RNA) where: Base-Base interactions energy: -515.802 where: short stacking energy: -227.218 Base-Backbone interact. energy: 0.167 local terms energy: -246.088532 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -735.185323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.185323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.751934 (E_RNA) where: Base-Base interactions energy: -519.981 where: short stacking energy: -212.087 Base-Backbone interact. energy: -2.005 local terms energy: -213.765513 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -60.461 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -756.668794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.668794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.237822 (E_RNA) where: Base-Base interactions energy: -521.690 where: short stacking energy: -210.026 Base-Backbone interact. energy: -0.733 local terms energy: -234.815541 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -719.438834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.438834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.987985 (E_RNA) where: Base-Base interactions energy: -479.075 where: short stacking energy: -219.178 Base-Backbone interact. energy: -0.838 local terms energy: -242.075707 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -69.281 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -688.193395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.193395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.165465 (E_RNA) where: Base-Base interactions energy: -478.895 where: short stacking energy: -202.835 Base-Backbone interact. energy: 0.766 local terms energy: -212.036467 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -666.405827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.405827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.917428 (E_RNA) where: Base-Base interactions energy: -454.087 where: short stacking energy: -192.484 Base-Backbone interact. energy: -0.302 local terms energy: -214.528482 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 2.512 (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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -619.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.221273 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -179.539 Base-Backbone interact. energy: 0.365 local terms energy: -194.727251 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -41.958 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -833.705315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.705315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.463711 (E_RNA) where: Base-Base interactions energy: -575.569 where: short stacking energy: -258.574 Base-Backbone interact. energy: -0.202 local terms energy: -259.692197 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -805.228089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.228089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.433165 (E_RNA) where: Base-Base interactions energy: -552.854 where: short stacking energy: -238.409 Base-Backbone interact. energy: -1.217 local terms energy: -255.361916 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 4.205 (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: 265 Temperature: 1.000000 Total energy: -782.163120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.163120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.625154 (E_RNA) where: Base-Base interactions energy: -524.527 where: short stacking energy: -222.632 Base-Backbone interact. energy: 0.932 local terms energy: -261.029811 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -789.136979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.136979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.581203 (E_RNA) where: Base-Base interactions energy: -537.526 where: short stacking energy: -237.533 Base-Backbone interact. energy: -0.657 local terms energy: -252.398401 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 1.444 (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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -730.783798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.783798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.396016 (E_RNA) where: Base-Base interactions energy: -506.962 where: short stacking energy: -198.882 Base-Backbone interact. energy: -0.940 local terms energy: -223.494472 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -52.238 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -760.017990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.017990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.944837 (E_RNA) where: Base-Base interactions energy: -538.597 where: short stacking energy: -210.613 Base-Backbone interact. energy: -0.363 local terms energy: -221.984844 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -57.493 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -699.089056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.089056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.909991 (E_RNA) where: Base-Base interactions energy: -485.838 where: short stacking energy: -200.206 Base-Backbone interact. energy: -1.620 local terms energy: -214.451659 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -680.956455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.956455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.015185 (E_RNA) where: Base-Base interactions energy: -495.485 where: short stacking energy: -201.859 Base-Backbone interact. energy: 1.036 local terms energy: -189.566262 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -58.636 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -671.645996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.645996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.529718 (E_RNA) where: Base-Base interactions energy: -466.567 where: short stacking energy: -192.388 Base-Backbone interact. energy: -1.419 local terms energy: -205.543992 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -633.228011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.228011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.275894 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -182.331 Base-Backbone interact. energy: -0.284 local terms energy: -196.058333 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -842.246713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.725911 (E_RNA) where: Base-Base interactions energy: -589.870 where: short stacking energy: -255.937 Base-Backbone interact. energy: -0.343 local terms energy: -253.512791 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -75.910 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -803.649367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.649367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.908063 (E_RNA) where: Base-Base interactions energy: -562.127 where: short stacking energy: -245.481 Base-Backbone interact. energy: 1.041 local terms energy: -243.822830 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -788.418118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.418118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.896112 (E_RNA) where: Base-Base interactions energy: -538.599 where: short stacking energy: -224.261 Base-Backbone interact. energy: -0.303 local terms energy: -250.994447 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -70.988 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -754.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.845413 (E_RNA) where: Base-Base interactions energy: -522.027 where: short stacking energy: -230.415 Base-Backbone interact. energy: 1.165 local terms energy: -235.983206 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -757.505978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.505978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.038453 (E_RNA) where: Base-Base interactions energy: -542.932 where: short stacking energy: -215.705 Base-Backbone interact. energy: -0.812 local terms energy: -214.294636 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 0.532 (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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -706.648739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.648739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.686501 (E_RNA) where: Base-Base interactions energy: -495.957 where: short stacking energy: -211.652 Base-Backbone interact. energy: -0.604 local terms energy: -212.124902 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -719.156425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.156425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.546124 (E_RNA) where: Base-Base interactions energy: -501.916 where: short stacking energy: -205.073 Base-Backbone interact. energy: 0.002 local terms energy: -217.631759 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -689.796192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.796192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.310518 (E_RNA) where: Base-Base interactions energy: -483.323 where: short stacking energy: -191.388 Base-Backbone interact. energy: 0.152 local terms energy: -207.139511 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -637.565858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.565858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.974779 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -177.366 Base-Backbone interact. energy: -0.187 local terms energy: -193.772664 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -659.273589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.273589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.005330 (E_RNA) where: Base-Base interactions energy: -459.117 where: short stacking energy: -188.806 Base-Backbone interact. energy: -1.686 local terms energy: -202.202795 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -51.838 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -856.296628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.296628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.444525 (E_RNA) where: Base-Base interactions energy: -586.632 where: short stacking energy: -256.357 Base-Backbone interact. energy: -0.135 local terms energy: -271.677601 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -805.475454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.475454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.884679 (E_RNA) where: Base-Base interactions energy: -552.302 where: short stacking energy: -234.066 Base-Backbone interact. energy: -0.542 local terms energy: -254.040663 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -779.149038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.149038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.093165 (E_RNA) where: Base-Base interactions energy: -537.610 where: short stacking energy: -233.129 Base-Backbone interact. energy: -0.617 local terms energy: -242.865945 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -753.178375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.178375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.052737 (E_RNA) where: Base-Base interactions energy: -503.897 where: short stacking energy: -229.285 Base-Backbone interact. energy: -1.624 local terms energy: -249.531293 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -66.771 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -737.431140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.431140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.019207 (E_RNA) where: Base-Base interactions energy: -511.888 where: short stacking energy: -215.833 Base-Backbone interact. energy: -0.362 local terms energy: -225.769236 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -721.824163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.824163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.302461 (E_RNA) where: Base-Base interactions energy: -491.694 where: short stacking energy: -204.492 Base-Backbone interact. energy: 1.003 local terms energy: -231.611637 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -689.258671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.258671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.077423 (E_RNA) where: Base-Base interactions energy: -483.538 where: short stacking energy: -191.870 Base-Backbone interact. energy: 1.436 local terms energy: -207.975994 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -58.375 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -625.184784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.184784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.981190 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -165.401 Base-Backbone interact. energy: -1.196 local terms energy: -190.579707 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -666.163677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.163677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.111019 (E_RNA) where: Base-Base interactions energy: -448.951 where: short stacking energy: -164.246 Base-Backbone interact. energy: 0.099 local terms energy: -220.258938 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -619.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.676795 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.385 local terms energy: -206.165469 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -845.555126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.555126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.265170 (E_RNA) where: Base-Base interactions energy: -574.559 where: short stacking energy: -255.836 Base-Backbone interact. energy: -0.296 local terms energy: -272.409683 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -73.756 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -823.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.510521 (E_RNA) where: Base-Base interactions energy: -577.734 where: short stacking energy: -256.271 Base-Backbone interact. energy: -0.145 local terms energy: -247.631003 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -73.655 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -785.766053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.766053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.580689 (E_RNA) where: Base-Base interactions energy: -537.801 where: short stacking energy: -242.304 Base-Backbone interact. energy: -0.520 local terms energy: -249.260083 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 1.815 (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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -764.555167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.555167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.950575 (E_RNA) where: Base-Base interactions energy: -518.386 where: short stacking energy: -218.688 Base-Backbone interact. energy: -1.134 local terms energy: -247.429991 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 2.395 (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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -738.864436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.864436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.130675 (E_RNA) where: Base-Base interactions energy: -515.541 where: short stacking energy: -225.252 Base-Backbone interact. energy: 0.291 local terms energy: -225.880054 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 2.266 (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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -721.386445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.386445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.663480 (E_RNA) where: Base-Base interactions energy: -488.165 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.181 local terms energy: -235.316959 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 2.277 (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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -691.719568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.719568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.754681 (E_RNA) where: Base-Base interactions energy: -482.750 where: short stacking energy: -194.740 Base-Backbone interact. energy: 2.593 local terms energy: -212.597988 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -57.806 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -670.809314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.809314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.750644 (E_RNA) where: Base-Base interactions energy: -453.260 where: short stacking energy: -191.989 Base-Backbone interact. energy: -1.536 local terms energy: -217.954407 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -675.498972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.498972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.847894 (E_RNA) where: Base-Base interactions energy: -472.086 where: short stacking energy: -194.156 Base-Backbone interact. energy: 0.177 local terms energy: -203.938801 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -664.417118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.417118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.569594 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -182.530 Base-Backbone interact. energy: 0.351 local terms energy: -221.358883 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -855.508085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.508085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.542386 (E_RNA) where: Base-Base interactions energy: -591.468 where: short stacking energy: -260.723 Base-Backbone interact. energy: -0.145 local terms energy: -265.929982 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 2.034 (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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -827.082638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.082638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.595351 (E_RNA) where: Base-Base interactions energy: -569.515 where: short stacking energy: -255.571 Base-Backbone interact. energy: -0.301 local terms energy: -258.779811 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -70.567 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -779.987578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.987578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.019405 (E_RNA) where: Base-Base interactions energy: -529.851 where: short stacking energy: -237.057 Base-Backbone interact. energy: -0.801 local terms energy: -250.368233 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -76.581 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -758.167919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.416982 (E_RNA) where: Base-Base interactions energy: -528.555 where: short stacking energy: -214.211 Base-Backbone interact. energy: -0.891 local terms energy: -230.970781 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -733.752586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.752586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.850799 (E_RNA) where: Base-Base interactions energy: -508.793 where: short stacking energy: -214.706 Base-Backbone interact. energy: -0.426 local terms energy: -225.631960 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -696.405997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.405997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.990673 (E_RNA) where: Base-Base interactions energy: -473.326 where: short stacking energy: -191.775 Base-Backbone interact. energy: -0.805 local terms energy: -223.859320 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 1.585 (S_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: 269 Temperature: 1.200000 Total energy: -708.548957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.548957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.575319 (E_RNA) where: Base-Base interactions energy: -496.392 where: short stacking energy: -210.995 Base-Backbone interact. energy: -0.022 local terms energy: -213.160650 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -60.177 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -672.432822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.846442 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -174.923 Base-Backbone interact. energy: 0.085 local terms energy: -228.378220 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -607.927099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.355309 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -165.929 Base-Backbone interact. energy: -1.450 local terms energy: -192.392964 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -631.677264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.677264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.881650 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -169.417 Base-Backbone interact. energy: 0.111 local terms energy: -202.223966 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -843.530741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.530741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.982144 (E_RNA) where: Base-Base interactions energy: -575.321 where: short stacking energy: -243.891 Base-Backbone interact. energy: -0.310 local terms energy: -269.351320 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -818.721349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.721349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.737884 (E_RNA) where: Base-Base interactions energy: -557.396 where: short stacking energy: -235.816 Base-Backbone interact. energy: -0.874 local terms energy: -262.468072 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -77.689 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -780.761557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.761557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.619689 (E_RNA) where: Base-Base interactions energy: -538.938 where: short stacking energy: -221.383 Base-Backbone interact. energy: -0.539 local terms energy: -243.142721 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -62.633 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -769.607550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.607550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.249344 (E_RNA) where: Base-Base interactions energy: -525.209 where: short stacking energy: -233.796 Base-Backbone interact. energy: -1.338 local terms energy: -243.702244 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -744.413522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.413522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.767811 (E_RNA) where: Base-Base interactions energy: -513.399 where: short stacking energy: -212.794 Base-Backbone interact. energy: -0.454 local terms energy: -233.914448 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -724.791943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.791943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.155876 (E_RNA) where: Base-Base interactions energy: -502.991 where: short stacking energy: -199.141 Base-Backbone interact. energy: -1.195 local terms energy: -221.969879 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -722.272756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.272756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.681141 (E_RNA) where: Base-Base interactions energy: -501.434 where: short stacking energy: -204.342 Base-Backbone interact. energy: -0.286 local terms energy: -222.961307 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -673.294991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.294991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.036663 (E_RNA) where: Base-Base interactions energy: -459.712 where: short stacking energy: -194.494 Base-Backbone interact. energy: -0.355 local terms energy: -213.969830 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -648.694187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.694187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.840035 (E_RNA) where: Base-Base interactions energy: -462.606 where: short stacking energy: -201.290 Base-Backbone interact. energy: -0.706 local terms energy: -187.528172 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -598.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.117974 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.863 local terms energy: -187.542875 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -843.861781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.861781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.075552 (E_RNA) where: Base-Base interactions energy: -578.791 where: short stacking energy: -245.876 Base-Backbone interact. energy: -0.089 local terms energy: -266.195375 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -811.665056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.665056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.466826 (E_RNA) where: Base-Base interactions energy: -561.135 where: short stacking energy: -243.261 Base-Backbone interact. energy: -0.696 local terms energy: -251.636012 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -70.309 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -783.106462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.106462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.106311 (E_RNA) where: Base-Base interactions energy: -542.455 where: short stacking energy: -221.737 Base-Backbone interact. energy: 0.543 local terms energy: -243.195068 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -779.742110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.742110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.297015 (E_RNA) where: Base-Base interactions energy: -525.856 where: short stacking energy: -222.400 Base-Backbone interact. energy: -2.388 local terms energy: -253.053443 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -739.185113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.185113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.645664 (E_RNA) where: Base-Base interactions energy: -508.749 where: short stacking energy: -211.526 Base-Backbone interact. energy: -0.328 local terms energy: -233.569097 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -725.080199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.080199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.357824 (E_RNA) where: Base-Base interactions energy: -519.729 where: short stacking energy: -206.791 Base-Backbone interact. energy: -1.115 local terms energy: -206.513273 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -55.198 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -693.839917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.839917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.853429 (E_RNA) where: Base-Base interactions energy: -482.211 where: short stacking energy: -215.809 Base-Backbone interact. energy: -0.309 local terms energy: -213.334376 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -694.141381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.141381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.417409 (E_RNA) where: Base-Base interactions energy: -478.194 where: short stacking energy: -203.481 Base-Backbone interact. energy: -0.437 local terms energy: -216.787068 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -57.609 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -652.451945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.451945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.248212 (E_RNA) where: Base-Base interactions energy: -464.701 where: short stacking energy: -185.347 Base-Backbone interact. energy: 0.023 local terms energy: -190.569970 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -54.179 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -608.203624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.203624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.165578 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -162.712 Base-Backbone interact. energy: -1.757 local terms energy: -199.792143 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -824.547022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.547022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.615022 (E_RNA) where: Base-Base interactions energy: -551.971 where: short stacking energy: -226.235 Base-Backbone interact. energy: -0.282 local terms energy: -274.361719 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -827.555277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.555277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.375918 (E_RNA) where: Base-Base interactions energy: -569.054 where: short stacking energy: -254.260 Base-Backbone interact. energy: -0.807 local terms energy: -259.515149 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 1.821 (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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -790.994548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.994548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.979294 (E_RNA) where: Base-Base interactions energy: -538.966 where: short stacking energy: -234.049 Base-Backbone interact. energy: -0.378 local terms energy: -254.634878 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -757.475425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.475425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.697704 (E_RNA) where: Base-Base interactions energy: -522.048 where: short stacking energy: -224.803 Base-Backbone interact. energy: -0.748 local terms energy: -236.901481 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -732.631747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.631747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.527681 (E_RNA) where: Base-Base interactions energy: -505.843 where: short stacking energy: -221.089 Base-Backbone interact. energy: 2.361 local terms energy: -230.045999 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -736.630874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.630874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.890644 (E_RNA) where: Base-Base interactions energy: -511.120 where: short stacking energy: -224.604 Base-Backbone interact. energy: -1.939 local terms energy: -226.831792 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: 3.260 (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: 272 Temperature: 1.200000 Total energy: -722.372911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.372911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.492807 (E_RNA) where: Base-Base interactions energy: -493.511 where: short stacking energy: -214.781 Base-Backbone interact. energy: -0.557 local terms energy: -229.424638 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -692.591183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.591183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.188799 (E_RNA) where: Base-Base interactions energy: -476.806 where: short stacking energy: -211.741 Base-Backbone interact. energy: -0.244 local terms energy: -216.138581 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -644.913658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.913658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.877176 (E_RNA) where: Base-Base interactions energy: -449.468 where: short stacking energy: -184.788 Base-Backbone interact. energy: -0.247 local terms energy: -198.162486 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -596.343253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.343253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723321 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.713 local terms energy: -200.042650 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -847.194363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.194363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.744912 (E_RNA) where: Base-Base interactions energy: -577.056 where: short stacking energy: -261.906 Base-Backbone interact. energy: -0.291 local terms energy: -271.397742 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -74.187 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -814.670627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.670627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.964674 (E_RNA) where: Base-Base interactions energy: -575.620 where: short stacking energy: -250.972 Base-Backbone interact. energy: -0.172 local terms energy: -240.172416 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -793.861611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.861611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.689488 (E_RNA) where: Base-Base interactions energy: -532.215 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.583 local terms energy: -263.892127 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -762.690482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.690482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.176467 (E_RNA) where: Base-Base interactions energy: -521.068 where: short stacking energy: -208.541 Base-Backbone interact. energy: -0.218 local terms energy: -243.891000 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -60.387 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -726.082828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.082828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.491217 (E_RNA) where: Base-Base interactions energy: -500.081 where: short stacking energy: -212.978 Base-Backbone interact. energy: -0.486 local terms energy: -226.924074 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -63.829 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -749.050415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.050415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.134943 (E_RNA) where: Base-Base interactions energy: -505.233 where: short stacking energy: -232.529 Base-Backbone interact. energy: 0.929 local terms energy: -245.831571 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -711.964896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.964896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.051031 (E_RNA) where: Base-Base interactions energy: -483.839 where: short stacking energy: -209.753 Base-Backbone interact. energy: 1.447 local terms energy: -231.659160 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -672.815695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.815695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.071129 (E_RNA) where: Base-Base interactions energy: -461.211 where: short stacking energy: -189.458 Base-Backbone interact. energy: -0.120 local terms energy: -213.739175 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -633.600949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.600949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.106469 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -181.975 Base-Backbone interact. energy: 0.005 local terms energy: -207.519899 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -51.023 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -581.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211673 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -155.611 Base-Backbone interact. energy: -1.649 local terms energy: -189.832137 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -838.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.087715 (E_RNA) where: Base-Base interactions energy: -576.619 where: short stacking energy: -261.579 Base-Backbone interact. energy: -1.087 local terms energy: -262.381438 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: 1.541 (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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -830.146783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.146783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.057281 (E_RNA) where: Base-Base interactions energy: -583.584 where: short stacking energy: -255.390 Base-Backbone interact. energy: 3.301 local terms energy: -251.774165 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -795.411673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.411673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.933142 (E_RNA) where: Base-Base interactions energy: -558.233 where: short stacking energy: -230.342 Base-Backbone interact. energy: -0.001 local terms energy: -239.699052 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -761.201632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.201632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196886 (E_RNA) where: Base-Base interactions energy: -539.129 where: short stacking energy: -242.148 Base-Backbone interact. energy: 0.715 local terms energy: -224.782695 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -748.079612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.079612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.893358 (E_RNA) where: Base-Base interactions energy: -517.123 where: short stacking energy: -223.739 Base-Backbone interact. energy: -0.624 local terms energy: -231.146294 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -65.209 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -701.586638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.586638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.277478 (E_RNA) where: Base-Base interactions energy: -476.557 where: short stacking energy: -191.502 Base-Backbone interact. energy: 1.325 local terms energy: -228.045348 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -708.235503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.235503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.373389 (E_RNA) where: Base-Base interactions energy: -479.725 where: short stacking energy: -210.474 Base-Backbone interact. energy: -1.161 local terms energy: -232.487780 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -681.047653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.047653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.941907 (E_RNA) where: Base-Base interactions energy: -473.086 where: short stacking energy: -197.991 Base-Backbone interact. energy: -1.857 local terms energy: -207.998106 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -647.187573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.187573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.994856 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -178.600 Base-Backbone interact. energy: 1.679 local terms energy: -206.065104 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -54.152 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -593.267378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530649 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -160.730 Base-Backbone interact. energy: 2.124 local terms energy: -186.373553 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -818.786586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.786586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.622419 (E_RNA) where: Base-Base interactions energy: -557.340 where: short stacking energy: -265.579 Base-Backbone interact. energy: -1.034 local terms energy: -263.248519 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -832.148927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.148927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.354961 (E_RNA) where: Base-Base interactions energy: -576.394 where: short stacking energy: -260.013 Base-Backbone interact. energy: -0.738 local terms energy: -256.223112 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -786.283961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.283961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.055188 (E_RNA) where: Base-Base interactions energy: -529.305 where: short stacking energy: -233.884 Base-Backbone interact. energy: -0.252 local terms energy: -258.497496 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -72.170 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -770.706271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.706271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.738773 (E_RNA) where: Base-Base interactions energy: -525.395 where: short stacking energy: -216.052 Base-Backbone interact. energy: 0.068 local terms energy: -247.412150 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -64.223 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -739.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.480546 (E_RNA) where: Base-Base interactions energy: -510.389 where: short stacking energy: -209.888 Base-Backbone interact. energy: -0.622 local terms energy: -228.469902 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -719.655035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.655035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.813848 (E_RNA) where: Base-Base interactions energy: -502.716 where: short stacking energy: -220.954 Base-Backbone interact. energy: 1.920 local terms energy: -221.018230 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -684.883711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.883711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.717704 (E_RNA) where: Base-Base interactions energy: -483.827 where: short stacking energy: -195.437 Base-Backbone interact. energy: -0.243 local terms energy: -202.647943 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -663.130419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.130419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.462337 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -196.268 Base-Backbone interact. energy: 0.852 local terms energy: -209.081954 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -53.768 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -668.359414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.359414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.669617 (E_RNA) where: Base-Base interactions energy: -463.785 where: short stacking energy: -194.868 Base-Backbone interact. energy: 0.865 local terms energy: -207.750287 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -636.391315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.391315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.423903 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -165.137 Base-Backbone interact. energy: 1.159 local terms energy: -195.358011 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -830.314686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.314686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.130895 (E_RNA) where: Base-Base interactions energy: -572.917 where: short stacking energy: -259.548 Base-Backbone interact. energy: -0.015 local terms energy: -259.198452 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -74.647 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -809.651702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.651702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.934647 (E_RNA) where: Base-Base interactions energy: -557.819 where: short stacking energy: -236.680 Base-Backbone interact. energy: -0.035 local terms energy: -254.080555 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -68.907 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -807.045263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.045263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.815850 (E_RNA) where: Base-Base interactions energy: -552.272 where: short stacking energy: -226.267 Base-Backbone interact. energy: -0.303 local terms energy: -256.240787 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -775.887643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.887643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.912280 (E_RNA) where: Base-Base interactions energy: -529.090 where: short stacking energy: -219.424 Base-Backbone interact. energy: -0.129 local terms energy: -248.693150 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -67.295 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -753.661664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.661664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.180664 (E_RNA) where: Base-Base interactions energy: -513.534 where: short stacking energy: -213.550 Base-Backbone interact. energy: 1.037 local terms energy: -242.683517 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -695.018533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.018533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.794166 (E_RNA) where: Base-Base interactions energy: -467.432 where: short stacking energy: -212.974 Base-Backbone interact. energy: -0.082 local terms energy: -229.279976 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 1.776 (S_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: 276 Temperature: 1.200000 Total energy: -679.321527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.321527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.572169 (E_RNA) where: Base-Base interactions energy: -460.108 where: short stacking energy: -178.851 Base-Backbone interact. energy: 0.342 local terms energy: -221.806035 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -663.375479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.375479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.244441 (E_RNA) where: Base-Base interactions energy: -470.557 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.435 local terms energy: -194.252514 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -663.682855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.682855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.584697 (E_RNA) where: Base-Base interactions energy: -462.215 where: short stacking energy: -189.889 Base-Backbone interact. energy: -0.639 local terms energy: -201.730724 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -641.047074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.047074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.695554 (E_RNA) where: Base-Base interactions energy: -454.081 where: short stacking energy: -185.107 Base-Backbone interact. energy: 1.261 local terms energy: -189.875682 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.618 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -835.438514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.438514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.239978 (E_RNA) where: Base-Base interactions energy: -581.655 where: short stacking energy: -245.937 Base-Backbone interact. energy: -0.535 local terms energy: -255.049744 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -833.475820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.475820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.423142 (E_RNA) where: Base-Base interactions energy: -579.708 where: short stacking energy: -250.835 Base-Backbone interact. energy: -0.353 local terms energy: -255.362447 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -75.785 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -777.194148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.194148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.976412 (E_RNA) where: Base-Base interactions energy: -530.624 where: short stacking energy: -243.777 Base-Backbone interact. energy: -0.173 local terms energy: -247.179153 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -758.654572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.654572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.987233 (E_RNA) where: Base-Base interactions energy: -525.972 where: short stacking energy: -217.073 Base-Backbone interact. energy: -0.181 local terms energy: -232.834560 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -770.967566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.967566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.617366 (E_RNA) where: Base-Base interactions energy: -529.780 where: short stacking energy: -216.881 Base-Backbone interact. energy: -0.453 local terms energy: -241.384122 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -720.824229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.824229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.552042 (E_RNA) where: Base-Base interactions energy: -487.037 where: short stacking energy: -215.124 Base-Backbone interact. energy: -0.565 local terms energy: -234.949807 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -658.040308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.040308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.854118 (E_RNA) where: Base-Base interactions energy: -449.070 where: short stacking energy: -184.446 Base-Backbone interact. energy: -0.426 local terms energy: -212.357888 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -48.578 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -669.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.169893 (E_RNA) where: Base-Base interactions energy: -471.356 where: short stacking energy: -185.330 Base-Backbone interact. energy: -0.078 local terms energy: -199.735947 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -654.371864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.371864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.977359 (E_RNA) where: Base-Base interactions energy: -456.507 where: short stacking energy: -194.620 Base-Backbone interact. energy: -0.137 local terms energy: -199.333061 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -664.166295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.166295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.293701 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.862 local terms energy: -221.103435 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -56.278 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -837.708869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.708869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.688418 (E_RNA) where: Base-Base interactions energy: -561.833 where: short stacking energy: -252.570 Base-Backbone interact. energy: -0.642 local terms energy: -277.213743 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -820.495400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.495400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.041907 (E_RNA) where: Base-Base interactions energy: -557.189 where: short stacking energy: -245.565 Base-Backbone interact. energy: 0.375 local terms energy: -265.228421 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: 1.547 (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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -781.138904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.138904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.615508 (E_RNA) where: Base-Base interactions energy: -526.658 where: short stacking energy: -248.092 Base-Backbone interact. energy: -0.601 local terms energy: -259.356563 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -76.274 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -774.214284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.207235 (E_RNA) where: Base-Base interactions energy: -519.690 where: short stacking energy: -237.920 Base-Backbone interact. energy: -0.029 local terms energy: -257.488286 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 2.993 (S_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: 278 Temperature: 1.100000 Total energy: -773.066497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.066497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.204563 (E_RNA) where: Base-Base interactions energy: -523.367 where: short stacking energy: -233.072 Base-Backbone interact. energy: 1.020 local terms energy: -252.856909 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -72.670 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -712.674574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.674574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.058763 (E_RNA) where: Base-Base interactions energy: -495.835 where: short stacking energy: -215.994 Base-Backbone interact. energy: -0.150 local terms energy: -220.074590 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -660.489867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.489867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.953222 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -176.538 Base-Backbone interact. energy: -0.340 local terms energy: -211.481269 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -689.980217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.980217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.592449 (E_RNA) where: Base-Base interactions energy: -494.074 where: short stacking energy: -201.684 Base-Backbone interact. energy: -0.501 local terms energy: -196.017644 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -46.660 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: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -644.214200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.214200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.204240 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -182.617 Base-Backbone interact. energy: 1.802 local terms energy: -213.287895 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -59.729 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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -637.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.457654 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -189.268 Base-Backbone interact. energy: -1.642 local terms energy: -202.573411 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -822.001281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.001281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.450304 (E_RNA) where: Base-Base interactions energy: -562.736 where: short stacking energy: -245.179 Base-Backbone interact. energy: 1.358 local terms energy: -262.071977 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -817.941390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.941390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.768469 (E_RNA) where: Base-Base interactions energy: -561.728 where: short stacking energy: -249.771 Base-Backbone interact. energy: -0.200 local terms energy: -257.840971 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -789.546202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.546202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.155949 (E_RNA) where: Base-Base interactions energy: -531.603 where: short stacking energy: -234.278 Base-Backbone interact. energy: 1.983 local terms energy: -262.536421 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 2.610 (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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -796.883977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.883977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.451643 (E_RNA) where: Base-Base interactions energy: -543.433 where: short stacking energy: -238.673 Base-Backbone interact. energy: -0.225 local terms energy: -255.793606 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -71.078 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -768.345105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.345105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.987501 (E_RNA) where: Base-Base interactions energy: -522.598 where: short stacking energy: -225.664 Base-Backbone interact. energy: -0.044 local terms energy: -248.344788 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -687.187798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.187798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.808141 (E_RNA) where: Base-Base interactions energy: -468.141 where: short stacking energy: -187.750 Base-Backbone interact. energy: 0.391 local terms energy: -220.058129 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -58.898 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -679.820004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.820004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.194421 (E_RNA) where: Base-Base interactions energy: -471.108 where: short stacking energy: -195.809 Base-Backbone interact. energy: 0.157 local terms energy: -211.242857 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -679.612415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.612415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.289257 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -193.503 Base-Backbone interact. energy: 2.896 local terms energy: -206.945598 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -666.106051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.106051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.300013 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -182.030 Base-Backbone interact. energy: -0.254 local terms energy: -230.700672 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -660.402926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.402926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.289501 (E_RNA) where: Base-Base interactions energy: -461.528 where: short stacking energy: -198.024 Base-Backbone interact. energy: -0.300 local terms energy: -201.461733 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -813.712595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.712595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.473610 (E_RNA) where: Base-Base interactions energy: -566.839 where: short stacking energy: -244.364 Base-Backbone interact. energy: -1.122 local terms energy: -247.512421 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -810.450643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.450643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.107881 (E_RNA) where: Base-Base interactions energy: -542.500 where: short stacking energy: -243.170 Base-Backbone interact. energy: -0.791 local terms energy: -268.817067 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -791.709335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.709335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.488801 (E_RNA) where: Base-Base interactions energy: -533.740 where: short stacking energy: -234.393 Base-Backbone interact. energy: -0.233 local terms energy: -259.515607 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -71.285 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -779.787240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.787240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.601689 (E_RNA) where: Base-Base interactions energy: -539.235 where: short stacking energy: -227.012 Base-Backbone interact. energy: -1.432 local terms energy: -240.934717 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -62.301 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -716.640891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.640891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.352005 (E_RNA) where: Base-Base interactions energy: -492.102 where: short stacking energy: -205.090 Base-Backbone interact. energy: -1.729 local terms energy: -223.520487 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -57.082 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -724.573869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.573869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.119809 (E_RNA) where: Base-Base interactions energy: -503.450 where: short stacking energy: -211.999 Base-Backbone interact. energy: -0.554 local terms energy: -222.116056 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -60.724 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -705.822746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.822746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.087763 (E_RNA) where: Base-Base interactions energy: -492.618 where: short stacking energy: -212.278 Base-Backbone interact. energy: -0.014 local terms energy: -213.455140 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -676.939207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.939207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.041608 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -206.639 Base-Backbone interact. energy: -3.575 local terms energy: -194.990915 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 2.102 (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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -651.321234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.321234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.316495 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -195.613 Base-Backbone interact. energy: -0.774 local terms energy: -207.430895 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -662.288407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.288407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.715502 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -187.115 Base-Backbone interact. energy: -0.950 local terms energy: -220.461972 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -828.203529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.203529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.147489 (E_RNA) where: Base-Base interactions energy: -560.816 where: short stacking energy: -259.010 Base-Backbone interact. energy: -0.386 local terms energy: -267.945650 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -76.324 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -813.839518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.839518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.627270 (E_RNA) where: Base-Base interactions energy: -567.673 where: short stacking energy: -243.934 Base-Backbone interact. energy: -0.298 local terms energy: -247.657028 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -801.856220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.856220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.717327 (E_RNA) where: Base-Base interactions energy: -548.507 where: short stacking energy: -251.378 Base-Backbone interact. energy: -0.574 local terms energy: -254.635580 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -67.985 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -769.432070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.432070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.398259 (E_RNA) where: Base-Base interactions energy: -525.142 where: short stacking energy: -223.573 Base-Backbone interact. energy: 2.059 local terms energy: -248.314999 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -685.149535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.149535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.643107 (E_RNA) where: Base-Base interactions energy: -471.502 where: short stacking energy: -197.730 Base-Backbone interact. energy: -0.303 local terms energy: -213.838205 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -723.240964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.240964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.484979 (E_RNA) where: Base-Base interactions energy: -502.804 where: short stacking energy: -205.967 Base-Backbone interact. energy: -0.601 local terms energy: -220.080122 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -707.932000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.932000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.639308 (E_RNA) where: Base-Base interactions energy: -489.288 where: short stacking energy: -198.071 Base-Backbone interact. energy: -0.793 local terms energy: -219.557959 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 1.707 (S_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: 281 Temperature: 1.250000 Total energy: -635.983897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.983897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.197953 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.598 local terms energy: -200.723323 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -640.301648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.301648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.535939 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -190.272 Base-Backbone interact. energy: -0.909 local terms energy: -202.463680 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -631.278882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.278882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.657284 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -171.456 Base-Backbone interact. energy: 0.376 local terms energy: -201.625422 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -839.994896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.994896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.060923 (E_RNA) where: Base-Base interactions energy: -581.041 where: short stacking energy: -265.392 Base-Backbone interact. energy: -0.977 local terms energy: -260.043517 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -81.346 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -819.731497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.731497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.296570 (E_RNA) where: Base-Base interactions energy: -562.781 where: short stacking energy: -249.466 Base-Backbone interact. energy: 0.371 local terms energy: -258.886779 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -65.217 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: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -763.854107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.854107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.499767 (E_RNA) where: Base-Base interactions energy: -515.646 where: short stacking energy: -219.189 Base-Backbone interact. energy: -0.464 local terms energy: -249.389314 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -63.781 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -768.551754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.551754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.017036 (E_RNA) where: Base-Base interactions energy: -526.404 where: short stacking energy: -222.604 Base-Backbone interact. energy: -0.197 local terms energy: -243.415361 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -724.947111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.947111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.234684 (E_RNA) where: Base-Base interactions energy: -495.355 where: short stacking energy: -214.569 Base-Backbone interact. energy: -0.453 local terms energy: -229.426588 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -701.416776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.416776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.131390 (E_RNA) where: Base-Base interactions energy: -496.481 where: short stacking energy: -193.379 Base-Backbone interact. energy: 0.660 local terms energy: -206.310588 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.655 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: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -704.758713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.758713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.421445 (E_RNA) where: Base-Base interactions energy: -490.993 where: short stacking energy: -226.807 Base-Backbone interact. energy: 0.126 local terms energy: -215.554933 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 1.663 (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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -642.517926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.517926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.897101 (E_RNA) where: Base-Base interactions energy: -452.432 where: short stacking energy: -201.639 Base-Backbone interact. energy: -1.019 local terms energy: -190.446740 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -654.138515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.138515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.979143 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -188.713 Base-Backbone interact. energy: -2.927 local terms energy: -200.809422 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -663.922485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.922485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.042350 (E_RNA) where: Base-Base interactions energy: -460.078 where: short stacking energy: -192.317 Base-Backbone interact. energy: -0.574 local terms energy: -204.390739 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 1.120 (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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -826.753751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.856530 (E_RNA) where: Base-Base interactions energy: -573.556 where: short stacking energy: -260.427 Base-Backbone interact. energy: -0.042 local terms energy: -255.258699 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -79.982 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -819.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.740831 (E_RNA) where: Base-Base interactions energy: -569.961 where: short stacking energy: -246.696 Base-Backbone interact. energy: 0.046 local terms energy: -249.825323 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -761.149748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.149748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.771982 (E_RNA) where: Base-Base interactions energy: -507.980 where: short stacking energy: -233.176 Base-Backbone interact. energy: -0.177 local terms energy: -253.615373 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -740.080919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.080919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.464419 (E_RNA) where: Base-Base interactions energy: -499.786 where: short stacking energy: -191.816 Base-Backbone interact. energy: 1.295 local terms energy: -241.973156 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -741.180694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.180694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.931368 (E_RNA) where: Base-Base interactions energy: -508.251 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.016 local terms energy: -235.664117 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -61.133 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -687.817654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.817654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.600375 (E_RNA) where: Base-Base interactions energy: -465.490 where: short stacking energy: -194.208 Base-Backbone interact. energy: -0.650 local terms energy: -223.459994 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -700.980639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.980639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.957447 (E_RNA) where: Base-Base interactions energy: -477.658 where: short stacking energy: -197.252 Base-Backbone interact. energy: -1.247 local terms energy: -224.052320 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -684.409165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.409165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.779757 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -191.955 Base-Backbone interact. energy: 0.278 local terms energy: -226.737668 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -618.102931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.102931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.277316 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -188.267 Base-Backbone interact. energy: 0.445 local terms energy: -200.699134 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -46.390 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -636.019337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.019337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.951916 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.390 local terms energy: -213.533967 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -824.446836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.446836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.770560 (E_RNA) where: Base-Base interactions energy: -562.472 where: short stacking energy: -245.830 Base-Backbone interact. energy: -0.051 local terms energy: -263.247672 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -72.222 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -800.234496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.234496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.641773 (E_RNA) where: Base-Base interactions energy: -541.642 where: short stacking energy: -223.029 Base-Backbone interact. energy: -0.644 local terms energy: -260.356516 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -61.891 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -769.047464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.047464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.488278 (E_RNA) where: Base-Base interactions energy: -516.793 where: short stacking energy: -238.130 Base-Backbone interact. energy: -0.073 local terms energy: -253.621634 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -768.940778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.940778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.727484 (E_RNA) where: Base-Base interactions energy: -528.755 where: short stacking energy: -229.999 Base-Backbone interact. energy: -0.278 local terms energy: -241.694649 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -56.583 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -751.281002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.281002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.319100 (E_RNA) where: Base-Base interactions energy: -515.092 where: short stacking energy: -223.343 Base-Backbone interact. energy: -0.277 local terms energy: -240.950533 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 5.038 (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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -688.425427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.425427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.956828 (E_RNA) where: Base-Base interactions energy: -478.450 where: short stacking energy: -190.957 Base-Backbone interact. energy: -0.274 local terms energy: -210.232329 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -679.435304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.435304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.443213 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -192.384 Base-Backbone interact. energy: -0.594 local terms energy: -236.454134 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -60.605 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -664.442820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.442820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.827825 (E_RNA) where: Base-Base interactions energy: -454.841 where: short stacking energy: -199.854 Base-Backbone interact. energy: -0.674 local terms energy: -210.312407 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -58.565 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -648.321433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.321433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.895850 (E_RNA) where: Base-Base interactions energy: -449.153 where: short stacking energy: -198.082 Base-Backbone interact. energy: 0.771 local terms energy: -201.514091 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -604.413368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054037 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.335 local terms energy: -189.062040 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.246 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -823.254554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.254554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.596713 (E_RNA) where: Base-Base interactions energy: -558.527 where: short stacking energy: -242.932 Base-Backbone interact. energy: -0.077 local terms energy: -265.992049 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -74.315 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -814.844982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.844982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.805423 (E_RNA) where: Base-Base interactions energy: -565.950 where: short stacking energy: -252.520 Base-Backbone interact. energy: 2.103 local terms energy: -252.959010 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -69.554 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -767.140687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.140687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.742699 (E_RNA) where: Base-Base interactions energy: -526.902 where: short stacking energy: -241.768 Base-Backbone interact. energy: -1.218 local terms energy: -240.622412 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: 1.602 (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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -770.087155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.087155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.751213 (E_RNA) where: Base-Base interactions energy: -531.054 where: short stacking energy: -228.175 Base-Backbone interact. energy: -1.273 local terms energy: -239.424021 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 1.664 (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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -717.173916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.173916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.556133 (E_RNA) where: Base-Base interactions energy: -494.647 where: short stacking energy: -221.963 Base-Backbone interact. energy: -0.246 local terms energy: -223.663476 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -697.300113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.300113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.062934 (E_RNA) where: Base-Base interactions energy: -480.226 where: short stacking energy: -196.764 Base-Backbone interact. energy: -0.831 local terms energy: -217.006634 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -665.920654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.920654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.523228 (E_RNA) where: Base-Base interactions energy: -452.892 where: short stacking energy: -209.179 Base-Backbone interact. energy: -0.396 local terms energy: -216.235548 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -699.003954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.003954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.382118 (E_RNA) where: Base-Base interactions energy: -478.951 where: short stacking energy: -202.988 Base-Backbone interact. energy: 0.351 local terms energy: -222.782080 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 2.378 (S_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: 285 Temperature: 1.300000 Total energy: -638.829300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.829300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.558084 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -178.680 Base-Backbone interact. energy: -0.324 local terms energy: -200.187146 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -614.921297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.921297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.733205 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -179.084 Base-Backbone interact. energy: 1.032 local terms energy: -188.053722 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -832.618579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.618579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.266206 (E_RNA) where: Base-Base interactions energy: -578.210 where: short stacking energy: -243.218 Base-Backbone interact. energy: -0.464 local terms energy: -255.592397 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -73.013 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: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -807.577243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.577243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.390311 (E_RNA) where: Base-Base interactions energy: -571.216 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.457 local terms energy: -237.716672 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 1.813 (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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -796.094543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.094543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.066334 (E_RNA) where: Base-Base interactions energy: -557.221 where: short stacking energy: -232.291 Base-Backbone interact. energy: 0.636 local terms energy: -241.480636 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -766.917725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.917725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.750631 (E_RNA) where: Base-Base interactions energy: -531.232 where: short stacking energy: -233.346 Base-Backbone interact. energy: -0.182 local terms energy: -236.337033 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -68.043 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -735.407453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.407453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.174427 (E_RNA) where: Base-Base interactions energy: -504.173 where: short stacking energy: -216.801 Base-Backbone interact. energy: -0.115 local terms energy: -231.886612 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -63.784 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -674.475473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.475473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.213798 (E_RNA) where: Base-Base interactions energy: -471.262 where: short stacking energy: -197.805 Base-Backbone interact. energy: 0.506 local terms energy: -204.458240 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -691.636875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.636875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.005388 (E_RNA) where: Base-Base interactions energy: -476.136 where: short stacking energy: -190.844 Base-Backbone interact. energy: -1.692 local terms energy: -215.177293 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -645.162147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.162147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.075031 (E_RNA) where: Base-Base interactions energy: -455.446 where: short stacking energy: -177.719 Base-Backbone interact. energy: -0.999 local terms energy: -190.630498 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -46.833 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -650.142021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.142021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.033535 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -211.711 Base-Backbone interact. energy: -0.024 local terms energy: -216.623574 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -58.578 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -608.733641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.733641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429366 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -178.448 Base-Backbone interact. energy: 0.389 local terms energy: -186.411599 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -44.290 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -830.754928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.754928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.207512 (E_RNA) where: Base-Base interactions energy: -559.329 where: short stacking energy: -258.633 Base-Backbone interact. energy: -0.138 local terms energy: -272.739796 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -79.300 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -819.557074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.557074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.063921 (E_RNA) where: Base-Base interactions energy: -581.529 where: short stacking energy: -250.907 Base-Backbone interact. energy: -0.369 local terms energy: -239.166080 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -786.744024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.744024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.571713 (E_RNA) where: Base-Base interactions energy: -560.777 where: short stacking energy: -241.067 Base-Backbone interact. energy: -0.197 local terms energy: -227.597629 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -768.098287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.098287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.165263 (E_RNA) where: Base-Base interactions energy: -533.767 where: short stacking energy: -238.685 Base-Backbone interact. energy: -0.460 local terms energy: -234.938815 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: 1.067 (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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -748.105992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.105992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.936805 (E_RNA) where: Base-Base interactions energy: -511.018 where: short stacking energy: -210.073 Base-Backbone interact. energy: -0.693 local terms energy: -238.225506 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -64.019 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -709.397404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.397404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.712908 (E_RNA) where: Base-Base interactions energy: -476.440 where: short stacking energy: -200.082 Base-Backbone interact. energy: -0.172 local terms energy: -235.101284 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -678.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.895446 (E_RNA) where: Base-Base interactions energy: -470.458 where: short stacking energy: -199.705 Base-Backbone interact. energy: -1.151 local terms energy: -208.286503 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -650.724203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.724203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.573348 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -185.402 Base-Backbone interact. energy: 0.461 local terms energy: -205.352038 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -46.120 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -661.089933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.089933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.340392 (E_RNA) where: Base-Base interactions energy: -450.302 where: short stacking energy: -188.461 Base-Backbone interact. energy: 1.098 local terms energy: -213.136556 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -48.935 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: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -607.425613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451555 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -172.380 Base-Backbone interact. energy: -1.247 local terms energy: -190.434806 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -42.280 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -833.503861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.503861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.573256 (E_RNA) where: Base-Base interactions energy: -575.376 where: short stacking energy: -254.987 Base-Backbone interact. energy: -0.448 local terms energy: -260.749116 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 3.069 (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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -841.310198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.310198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.649320 (E_RNA) where: Base-Base interactions energy: -589.485 where: short stacking energy: -243.948 Base-Backbone interact. energy: -0.726 local terms energy: -253.438498 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -774.992279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.992279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.264551 (E_RNA) where: Base-Base interactions energy: -548.101 where: short stacking energy: -232.303 Base-Backbone interact. energy: -0.613 local terms energy: -227.551204 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -57.198 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -777.660134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.660134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.061088 (E_RNA) where: Base-Base interactions energy: -534.397 where: short stacking energy: -241.900 Base-Backbone interact. energy: -0.353 local terms energy: -245.310989 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -68.129 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -751.118713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.447365 (E_RNA) where: Base-Base interactions energy: -501.599 where: short stacking energy: -238.971 Base-Backbone interact. energy: -0.211 local terms energy: -250.637534 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -69.374 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -726.812839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.812839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697642 (E_RNA) where: Base-Base interactions energy: -498.055 where: short stacking energy: -218.556 Base-Backbone interact. energy: -0.602 local terms energy: -232.040591 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -671.477593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.477593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.808769 (E_RNA) where: Base-Base interactions energy: -466.041 where: short stacking energy: -205.784 Base-Backbone interact. energy: 0.801 local terms energy: -209.569076 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -623.534884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.534884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.902425 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -184.592 Base-Backbone interact. energy: 0.739 local terms energy: -177.081816 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -56.500 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -642.121864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.121864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.695502 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -201.099 Base-Backbone interact. energy: -0.808 local terms energy: -197.339966 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -608.205985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.205985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703964 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -182.188 Base-Backbone interact. energy: -1.265 local terms energy: -201.165825 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.025 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -829.042790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.042790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.079159 (E_RNA) where: Base-Base interactions energy: -568.897 where: short stacking energy: -240.888 Base-Backbone interact. energy: 0.518 local terms energy: -262.700094 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -65.114 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -843.575978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.575978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.401887 (E_RNA) where: Base-Base interactions energy: -592.396 where: short stacking energy: -254.546 Base-Backbone interact. energy: -0.974 local terms energy: -252.032058 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -775.511020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.511020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.626045 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -234.056 Base-Backbone interact. energy: -0.342 local terms energy: -245.156184 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -66.712 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -777.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.314629 (E_RNA) where: Base-Base interactions energy: -526.307 where: short stacking energy: -241.192 Base-Backbone interact. energy: -2.561 local terms energy: -250.446443 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -759.917764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.917764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.189290 (E_RNA) where: Base-Base interactions energy: -518.807 where: short stacking energy: -224.405 Base-Backbone interact. energy: -0.286 local terms energy: -241.095716 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -718.214717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.506504 (E_RNA) where: Base-Base interactions energy: -499.936 where: short stacking energy: -192.582 Base-Backbone interact. energy: -0.174 local terms energy: -219.395665 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -50.790 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -709.484190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.484190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.106481 (E_RNA) where: Base-Base interactions energy: -487.116 where: short stacking energy: -193.558 Base-Backbone interact. energy: 1.543 local terms energy: -226.533911 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -65.753 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -674.604102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.604102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.889035 (E_RNA) where: Base-Base interactions energy: -466.857 where: short stacking energy: -202.256 Base-Backbone interact. energy: 3.125 local terms energy: -215.157670 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 4.285 (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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -596.913180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448527 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.634 local terms energy: -177.274191 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -601.126532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.439815 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.583 local terms energy: -187.510257 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -873.851301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.851301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.304293 (E_RNA) where: Base-Base interactions energy: -603.016 where: short stacking energy: -264.944 Base-Backbone interact. energy: -0.890 local terms energy: -271.397794 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -77.792 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -824.691515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.691515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.109743 (E_RNA) where: Base-Base interactions energy: -581.721 where: short stacking energy: -242.856 Base-Backbone interact. energy: 1.180 local terms energy: -245.569241 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -73.408 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: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -776.359492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.359492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.849215 (E_RNA) where: Base-Base interactions energy: -549.260 where: short stacking energy: -224.089 Base-Backbone interact. energy: -0.500 local terms energy: -228.089322 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -751.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.487473 (E_RNA) where: Base-Base interactions energy: -511.523 where: short stacking energy: -217.055 Base-Backbone interact. energy: -0.655 local terms energy: -242.310061 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -767.782038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.782038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.847766 (E_RNA) where: Base-Base interactions energy: -537.961 where: short stacking energy: -225.113 Base-Backbone interact. energy: -1.536 local terms energy: -230.350397 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -671.724304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.724304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.881493 (E_RNA) where: Base-Base interactions energy: -462.931 where: short stacking energy: -209.452 Base-Backbone interact. energy: -0.855 local terms energy: -213.096202 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -722.103720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.103720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.171292 (E_RNA) where: Base-Base interactions energy: -494.435 where: short stacking energy: -211.531 Base-Backbone interact. energy: -0.338 local terms energy: -229.399094 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -663.251398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.251398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.460388 (E_RNA) where: Base-Base interactions energy: -452.249 where: short stacking energy: -197.267 Base-Backbone interact. energy: 0.836 local terms energy: -213.046978 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -51.656 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -601.899811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.326168 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.353 local terms energy: -184.036929 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -33.231 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -629.912797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.912797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.874155 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -177.155 Base-Backbone interact. energy: 2.522 local terms energy: -202.593415 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -47.102 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -871.911668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.911668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.618570 (E_RNA) where: Base-Base interactions energy: -606.768 where: short stacking energy: -268.773 Base-Backbone interact. energy: -2.029 local terms energy: -264.821333 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -73.299 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -815.347006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.347006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.018673 (E_RNA) where: Base-Base interactions energy: -560.499 where: short stacking energy: -240.861 Base-Backbone interact. energy: -0.608 local terms energy: -254.912009 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -778.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.919091 (E_RNA) where: Base-Base interactions energy: -540.315 where: short stacking energy: -231.714 Base-Backbone interact. energy: -0.169 local terms energy: -239.434897 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -69.171 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -778.385437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.385437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.015071 (E_RNA) where: Base-Base interactions energy: -527.201 where: short stacking energy: -237.267 Base-Backbone interact. energy: -0.510 local terms energy: -251.304714 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -756.396299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.396299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.450597 (E_RNA) where: Base-Base interactions energy: -525.169 where: short stacking energy: -224.301 Base-Backbone interact. energy: -0.262 local terms energy: -232.019624 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -715.920314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.920314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.027367 (E_RNA) where: Base-Base interactions energy: -509.506 where: short stacking energy: -205.875 Base-Backbone interact. energy: -0.123 local terms energy: -208.398468 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -688.012838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.012838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.029861 (E_RNA) where: Base-Base interactions energy: -466.356 where: short stacking energy: -193.749 Base-Backbone interact. energy: -0.022 local terms energy: -224.652066 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -670.474126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.474126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.460727 (E_RNA) where: Base-Base interactions energy: -460.777 where: short stacking energy: -192.880 Base-Backbone interact. energy: -0.475 local terms energy: -210.209012 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -57.359 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -622.493821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.493821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.205554 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -173.494 Base-Backbone interact. energy: 0.344 local terms energy: -192.932148 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -630.874762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.874762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.638558 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -188.924 Base-Backbone interact. energy: -0.363 local terms energy: -208.683949 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 2.764 (S_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: 292 Temperature: 0.900000 Total energy: -864.953033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.953033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.549822 (E_RNA) where: Base-Base interactions energy: -598.493 where: short stacking energy: -250.768 Base-Backbone interact. energy: 0.439 local terms energy: -268.495905 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -74.600 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -799.790861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.790861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.799807 (E_RNA) where: Base-Base interactions energy: -542.864 where: short stacking energy: -241.234 Base-Backbone interact. energy: -1.100 local terms energy: -256.835379 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -69.521 Dist. restrs. and SS energy: 1.009 (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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -776.135604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.135604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.614171 (E_RNA) where: Base-Base interactions energy: -532.459 where: short stacking energy: -225.390 Base-Backbone interact. energy: -0.197 local terms energy: -243.958270 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -64.590 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -749.058426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.058426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.165289 (E_RNA) where: Base-Base interactions energy: -509.686 where: short stacking energy: -211.147 Base-Backbone interact. energy: -1.261 local terms energy: -240.218259 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -750.182352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.182352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.877542 (E_RNA) where: Base-Base interactions energy: -518.815 where: short stacking energy: -248.989 Base-Backbone interact. energy: 0.168 local terms energy: -233.230836 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -75.280 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -691.700333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.700333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.689066 (E_RNA) where: Base-Base interactions energy: -488.444 where: short stacking energy: -183.642 Base-Backbone interact. energy: -0.475 local terms energy: -205.769906 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -55.019 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -687.156306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.156306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.419253 (E_RNA) where: Base-Base interactions energy: -469.444 where: short stacking energy: -190.301 Base-Backbone interact. energy: -0.402 local terms energy: -217.573675 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -55.476 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -685.437494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.437494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.082803 (E_RNA) where: Base-Base interactions energy: -467.416 where: short stacking energy: -188.166 Base-Backbone interact. energy: 0.625 local terms energy: -220.291744 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -632.633675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.633675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.452388 (E_RNA) where: Base-Base interactions energy: -456.706 where: short stacking energy: -181.514 Base-Backbone interact. energy: 0.702 local terms energy: -178.448365 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -621.917257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.917257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.311643 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.469 local terms energy: -197.727681 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -855.850612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.850612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.419340 (E_RNA) where: Base-Base interactions energy: -593.523 where: short stacking energy: -253.234 Base-Backbone interact. energy: 1.245 local terms energy: -265.141678 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -76.615 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -794.733018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.733018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.442375 (E_RNA) where: Base-Base interactions energy: -546.901 where: short stacking energy: -236.144 Base-Backbone interact. energy: 0.369 local terms energy: -248.909549 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -72.105 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -767.664405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.664405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.903573 (E_RNA) where: Base-Base interactions energy: -527.139 where: short stacking energy: -237.857 Base-Backbone interact. energy: -0.706 local terms energy: -241.058689 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -778.784175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.784175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.336552 (E_RNA) where: Base-Base interactions energy: -529.154 where: short stacking energy: -219.354 Base-Backbone interact. energy: -0.737 local terms energy: -250.445850 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -75.114 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -756.520610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.520610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.867043 (E_RNA) where: Base-Base interactions energy: -512.363 where: short stacking energy: -224.374 Base-Backbone interact. energy: -0.304 local terms energy: -245.200203 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -702.965108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.965108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.590591 (E_RNA) where: Base-Base interactions energy: -461.253 where: short stacking energy: -197.128 Base-Backbone interact. energy: -1.455 local terms energy: -240.882107 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -59.726 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -674.704066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.704066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.774644 (E_RNA) where: Base-Base interactions energy: -469.537 where: short stacking energy: -198.680 Base-Backbone interact. energy: -1.041 local terms energy: -205.196291 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -689.529469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.529469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.141872 (E_RNA) where: Base-Base interactions energy: -461.106 where: short stacking energy: -218.877 Base-Backbone interact. energy: -1.100 local terms energy: -228.936069 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -64.600 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -637.872787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.872787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.796928 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.482 local terms energy: -203.081540 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -606.092457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.092457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191798 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -172.559 Base-Backbone interact. energy: -2.533 local terms energy: -190.217360 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -859.428821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.428821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.886302 (E_RNA) where: Base-Base interactions energy: -593.595 where: short stacking energy: -250.208 Base-Backbone interact. energy: -2.043 local terms energy: -265.248431 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -80.279 Dist. restrs. and SS energy: 1.457 (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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -813.493045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.493045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.580432 (E_RNA) where: Base-Base interactions energy: -563.118 where: short stacking energy: -245.462 Base-Backbone interact. energy: -1.147 local terms energy: -251.316058 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -68.509 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -794.951479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.951479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.671768 (E_RNA) where: Base-Base interactions energy: -546.763 where: short stacking energy: -239.063 Base-Backbone interact. energy: -0.737 local terms energy: -249.171824 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -776.673744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.673744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.892703 (E_RNA) where: Base-Base interactions energy: -534.370 where: short stacking energy: -238.897 Base-Backbone interact. energy: 1.399 local terms energy: -246.921279 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -71.709 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -750.021161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.021161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.295948 (E_RNA) where: Base-Base interactions energy: -509.669 where: short stacking energy: -217.360 Base-Backbone interact. energy: 0.512 local terms energy: -242.138645 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -696.436995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.436995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.770162 (E_RNA) where: Base-Base interactions energy: -481.380 where: short stacking energy: -205.675 Base-Backbone interact. energy: -0.282 local terms energy: -216.108013 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -671.585647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.585647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.087963 (E_RNA) where: Base-Base interactions energy: -468.706 where: short stacking energy: -192.833 Base-Backbone interact. energy: -0.750 local terms energy: -203.632017 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -663.918104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.918104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.733642 (E_RNA) where: Base-Base interactions energy: -458.438 where: short stacking energy: -203.906 Base-Backbone interact. energy: -0.140 local terms energy: -207.155561 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -52.024 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -649.583307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.583307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.859133 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -175.789 Base-Backbone interact. energy: -0.879 local terms energy: -220.086359 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -52.709 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -645.961354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.961354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.293504 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.262 local terms energy: -204.516678 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -865.534374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.534374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.500275 (E_RNA) where: Base-Base interactions energy: -592.050 where: short stacking energy: -262.674 Base-Backbone interact. energy: -1.181 local terms energy: -273.269386 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -77.409 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: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -807.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.712698 (E_RNA) where: Base-Base interactions energy: -550.238 where: short stacking energy: -244.319 Base-Backbone interact. energy: -0.758 local terms energy: -258.716478 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -70.501 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: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -789.068109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.068109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.555550 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.206 local terms energy: -242.676962 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -765.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.306854 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -217.073 Base-Backbone interact. energy: -0.259 local terms energy: -246.618524 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -62.095 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -748.623159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.623159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.046587 (E_RNA) where: Base-Base interactions energy: -503.912 where: short stacking energy: -222.985 Base-Backbone interact. energy: -0.734 local terms energy: -247.400328 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -694.089536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.089536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.581282 (E_RNA) where: Base-Base interactions energy: -470.303 where: short stacking energy: -200.940 Base-Backbone interact. energy: -0.165 local terms energy: -224.113726 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -653.402543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.402543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.386995 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -181.656 Base-Backbone interact. energy: 3.726 local terms energy: -212.193348 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -663.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.569852 (E_RNA) where: Base-Base interactions energy: -470.640 where: short stacking energy: -182.115 Base-Backbone interact. energy: -1.023 local terms energy: -192.907154 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -46.099 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -652.307966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.307966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.390007 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -188.938 Base-Backbone interact. energy: -0.910 local terms energy: -211.032799 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -58.471 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -616.361297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.361297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052091 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.795 local terms energy: -191.790665 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -42.893 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -804.478639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.478639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.546804 (E_RNA) where: Base-Base interactions energy: -551.042 where: short stacking energy: -238.172 Base-Backbone interact. energy: -0.751 local terms energy: -253.753993 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -821.403619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.403619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.328325 (E_RNA) where: Base-Base interactions energy: -570.080 where: short stacking energy: -255.364 Base-Backbone interact. energy: -0.646 local terms energy: -252.602814 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -74.449 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -815.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.213223 (E_RNA) where: Base-Base interactions energy: -559.008 where: short stacking energy: -247.087 Base-Backbone interact. energy: 0.282 local terms energy: -258.487832 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -760.687747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.687747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.424984 (E_RNA) where: Base-Base interactions energy: -525.452 where: short stacking energy: -213.436 Base-Backbone interact. energy: -0.624 local terms energy: -235.348946 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -60.293 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -750.007639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.007639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.308055 (E_RNA) where: Base-Base interactions energy: -531.153 where: short stacking energy: -226.429 Base-Backbone interact. energy: -0.238 local terms energy: -221.917112 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: 3.300 (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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -705.839765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.839765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.390723 (E_RNA) where: Base-Base interactions energy: -493.597 where: short stacking energy: -212.209 Base-Backbone interact. energy: -0.091 local terms energy: -212.703278 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -61.461 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -702.549004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.549004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.202192 (E_RNA) where: Base-Base interactions energy: -485.090 where: short stacking energy: -202.115 Base-Backbone interact. energy: -0.491 local terms energy: -217.621478 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -655.585447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.585447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.984664 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -194.586 Base-Backbone interact. energy: -0.107 local terms energy: -199.076453 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 1.399 (S_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: 296 Temperature: 1.300000 Total energy: -659.703601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.703601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.034682 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -171.998 Base-Backbone interact. energy: 1.113 local terms energy: -219.725138 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -630.925166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.925166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.326526 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -180.265 Base-Backbone interact. energy: -0.209 local terms energy: -197.503249 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -820.733835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.733835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.024853 (E_RNA) where: Base-Base interactions energy: -546.353 where: short stacking energy: -239.628 Base-Backbone interact. energy: -0.331 local terms energy: -275.341680 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -73.399 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -815.899736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.899736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.158434 (E_RNA) where: Base-Base interactions energy: -577.666 where: short stacking energy: -248.237 Base-Backbone interact. energy: -1.411 local terms energy: -238.081718 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -806.849388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.849388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.009521 (E_RNA) where: Base-Base interactions energy: -551.401 where: short stacking energy: -240.527 Base-Backbone interact. energy: -0.324 local terms energy: -257.285229 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -774.290088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.290088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.823088 (E_RNA) where: Base-Base interactions energy: -520.682 where: short stacking energy: -229.835 Base-Backbone interact. energy: -0.491 local terms energy: -256.649571 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -760.975151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.975151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.408167 (E_RNA) where: Base-Base interactions energy: -509.916 where: short stacking energy: -212.234 Base-Backbone interact. energy: -0.554 local terms energy: -251.937962 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 1.433 (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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -693.613571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.613571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.455757 (E_RNA) where: Base-Base interactions energy: -473.780 where: short stacking energy: -182.910 Base-Backbone interact. energy: 2.917 local terms energy: -223.593044 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -53.493 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -696.255058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.255058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.754599 (E_RNA) where: Base-Base interactions energy: -481.622 where: short stacking energy: -201.236 Base-Backbone interact. energy: -1.303 local terms energy: -214.830047 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -56.595 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -658.661716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.661716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.275157 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -178.151 Base-Backbone interact. energy: -0.556 local terms energy: -219.125538 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -635.588064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.588064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.185606 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -167.160 Base-Backbone interact. energy: -1.334 local terms energy: -205.226261 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -594.994498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032318 (E_RNA) where: Base-Base interactions energy: -393.443 where: short stacking energy: -159.481 Base-Backbone interact. energy: 4.942 local terms energy: -207.530928 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -45.504 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -838.025078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.025078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.478333 (E_RNA) where: Base-Base interactions energy: -572.489 where: short stacking energy: -256.467 Base-Backbone interact. energy: -1.911 local terms energy: -265.078254 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -76.412 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -817.041868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.041868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.613617 (E_RNA) where: Base-Base interactions energy: -565.986 where: short stacking energy: -259.880 Base-Backbone interact. energy: -0.295 local terms energy: -252.332043 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -74.826 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -820.177472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.177472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.921232 (E_RNA) where: Base-Base interactions energy: -557.027 where: short stacking energy: -250.952 Base-Backbone interact. energy: -0.254 local terms energy: -264.640460 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -77.625 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -773.641798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.641798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.459898 (E_RNA) where: Base-Base interactions energy: -540.539 where: short stacking energy: -223.599 Base-Backbone interact. energy: -0.454 local terms energy: -233.466907 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -740.841380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.841380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.357834 (E_RNA) where: Base-Base interactions energy: -494.831 where: short stacking energy: -223.000 Base-Backbone interact. energy: -0.411 local terms energy: -246.116023 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -71.550 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -725.528327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.528327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.706361 (E_RNA) where: Base-Base interactions energy: -483.651 where: short stacking energy: -203.594 Base-Backbone interact. energy: -0.679 local terms energy: -243.376530 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -670.553017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.553017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.949874 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -184.434 Base-Backbone interact. energy: -0.751 local terms energy: -219.097411 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 1.397 (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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -666.074174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.074174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.345265 (E_RNA) where: Base-Base interactions energy: -462.658 where: short stacking energy: -192.808 Base-Backbone interact. energy: -0.138 local terms energy: -210.549778 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -651.582170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.582170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.177741 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -165.309 Base-Backbone interact. energy: -1.183 local terms energy: -206.082086 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -630.048383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.048383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.414942 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -191.405 Base-Backbone interact. energy: -0.158 local terms energy: -198.415592 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: 1.367 (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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -811.486994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.486994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.827634 (E_RNA) where: Base-Base interactions energy: -547.345 where: short stacking energy: -232.879 Base-Backbone interact. energy: -0.508 local terms energy: -265.974773 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -802.933200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.933200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.357936 (E_RNA) where: Base-Base interactions energy: -542.181 where: short stacking energy: -241.367 Base-Backbone interact. energy: -1.805 local terms energy: -259.372057 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -75.627 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -795.165503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.165503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.835444 (E_RNA) where: Base-Base interactions energy: -527.519 where: short stacking energy: -241.121 Base-Backbone interact. energy: -0.390 local terms energy: -267.926257 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -763.947493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.947493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.506234 (E_RNA) where: Base-Base interactions energy: -532.892 where: short stacking energy: -216.972 Base-Backbone interact. energy: 0.997 local terms energy: -232.610586 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -741.055555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.055555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.411385 (E_RNA) where: Base-Base interactions energy: -504.897 where: short stacking energy: -222.979 Base-Backbone interact. energy: -0.301 local terms energy: -236.213230 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -725.116594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.116594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.864190 (E_RNA) where: Base-Base interactions energy: -495.351 where: short stacking energy: -220.340 Base-Backbone interact. energy: 1.339 local terms energy: -232.852713 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -69.808 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -662.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.971685 (E_RNA) where: Base-Base interactions energy: -459.645 where: short stacking energy: -187.868 Base-Backbone interact. energy: -0.260 local terms energy: -203.066877 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -47.910 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -656.183030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.183030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.164015 (E_RNA) where: Base-Base interactions energy: -454.246 where: short stacking energy: -190.319 Base-Backbone interact. energy: -0.162 local terms energy: -202.756006 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -622.515908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.515908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.890785 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.484 local terms energy: -197.342660 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -614.297009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.480494 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -169.504 Base-Backbone interact. energy: -1.158 local terms energy: -215.390505 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -56.665 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -827.085900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.085900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.742427 (E_RNA) where: Base-Base interactions energy: -564.843 where: short stacking energy: -253.288 Base-Backbone interact. energy: -0.598 local terms energy: -263.301668 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -812.385631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.385631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.111655 (E_RNA) where: Base-Base interactions energy: -562.622 where: short stacking energy: -248.147 Base-Backbone interact. energy: -0.488 local terms energy: -251.001452 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -798.570227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.181468 (E_RNA) where: Base-Base interactions energy: -560.685 where: short stacking energy: -243.372 Base-Backbone interact. energy: -1.047 local terms energy: -238.449055 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -65.262 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -778.924737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.924737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.882058 (E_RNA) where: Base-Base interactions energy: -532.258 where: short stacking energy: -244.744 Base-Backbone interact. energy: -0.310 local terms energy: -247.314016 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -763.517737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.517737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.828304 (E_RNA) where: Base-Base interactions energy: -527.145 where: short stacking energy: -219.351 Base-Backbone interact. energy: -0.244 local terms energy: -236.440065 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -719.373960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.373960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.811667 (E_RNA) where: Base-Base interactions energy: -490.303 where: short stacking energy: -207.140 Base-Backbone interact. energy: 0.950 local terms energy: -230.459033 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -698.267057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.267057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.836164 (E_RNA) where: Base-Base interactions energy: -475.422 where: short stacking energy: -195.226 Base-Backbone interact. energy: 1.931 local terms energy: -226.344702 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -57.002 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -672.583784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.583784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.786409 (E_RNA) where: Base-Base interactions energy: -470.025 where: short stacking energy: -195.221 Base-Backbone interact. energy: 0.514 local terms energy: -204.275226 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -628.459700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.459700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.456485 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -176.320 Base-Backbone interact. energy: -1.021 local terms energy: -199.953660 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -608.450834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.450834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482103 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.182 local terms energy: -194.996953 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -818.121486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.121486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.526216 (E_RNA) where: Base-Base interactions energy: -566.975 where: short stacking energy: -234.442 Base-Backbone interact. energy: 3.242 local terms energy: -255.792649 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 1.405 (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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -818.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.831392 (E_RNA) where: Base-Base interactions energy: -560.605 where: short stacking energy: -233.679 Base-Backbone interact. energy: -0.321 local terms energy: -259.905350 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 1.903 (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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -782.130973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.130973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.036694 (E_RNA) where: Base-Base interactions energy: -543.955 where: short stacking energy: -218.736 Base-Backbone interact. energy: -0.244 local terms energy: -238.838201 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -766.207816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.207816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.683146 (E_RNA) where: Base-Base interactions energy: -531.582 where: short stacking energy: -231.088 Base-Backbone interact. energy: -0.151 local terms energy: -235.949908 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -744.014789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.014789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.975417 (E_RNA) where: Base-Base interactions energy: -520.879 where: short stacking energy: -206.713 Base-Backbone interact. energy: -0.330 local terms energy: -223.765439 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -702.734461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.734461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.092389 (E_RNA) where: Base-Base interactions energy: -474.123 where: short stacking energy: -200.231 Base-Backbone interact. energy: -0.616 local terms energy: -228.353878 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -709.637455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.637455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.397014 (E_RNA) where: Base-Base interactions energy: -480.996 where: short stacking energy: -215.938 Base-Backbone interact. energy: -0.682 local terms energy: -230.719303 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -695.770043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.770043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.861373 (E_RNA) where: Base-Base interactions energy: -495.099 where: short stacking energy: -210.706 Base-Backbone interact. energy: 1.150 local terms energy: -203.912396 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 2.091 (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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -670.536527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.536527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.728276 (E_RNA) where: Base-Base interactions energy: -457.062 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.111 local terms energy: -214.555220 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -58.040 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -638.567533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.567533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.923417 (E_RNA) where: Base-Base interactions energy: -452.141 where: short stacking energy: -180.452 Base-Backbone interact. energy: -0.051 local terms energy: -186.730623 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -838.533789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.533789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.041693 (E_RNA) where: Base-Base interactions energy: -590.393 where: short stacking energy: -252.499 Base-Backbone interact. energy: -0.299 local terms energy: -249.349817 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: 1.508 (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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -829.843469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.843469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.816029 (E_RNA) where: Base-Base interactions energy: -567.762 where: short stacking energy: -236.166 Base-Backbone interact. energy: -1.774 local terms energy: -262.280160 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -71.590 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -796.910396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.910396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.149806 (E_RNA) where: Base-Base interactions energy: -551.988 where: short stacking energy: -251.830 Base-Backbone interact. energy: -0.067 local terms energy: -247.094362 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -70.653 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: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -758.125457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.125457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.131942 (E_RNA) where: Base-Base interactions energy: -524.554 where: short stacking energy: -199.279 Base-Backbone interact. energy: -0.613 local terms energy: -233.964356 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -58.539 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -738.768505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.768505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.531733 (E_RNA) where: Base-Base interactions energy: -514.844 where: short stacking energy: -214.408 Base-Backbone interact. energy: -1.368 local terms energy: -225.320181 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -722.857869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.857869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.901659 (E_RNA) where: Base-Base interactions energy: -500.088 where: short stacking energy: -227.646 Base-Backbone interact. energy: -0.398 local terms energy: -224.414873 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -65.665 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -674.463318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.463318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.249614 (E_RNA) where: Base-Base interactions energy: -468.420 where: short stacking energy: -192.247 Base-Backbone interact. energy: -0.182 local terms energy: -207.648081 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -58.169 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -682.739274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.739274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.353196 (E_RNA) where: Base-Base interactions energy: -469.194 where: short stacking energy: -196.862 Base-Backbone interact. energy: -0.873 local terms energy: -214.285757 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -58.627 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -658.893339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.893339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.946248 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -181.494 Base-Backbone interact. energy: -0.675 local terms energy: -205.951630 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -629.828017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.828017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.209409 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.620 local terms energy: -198.578618 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -822.392100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.392100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.282710 (E_RNA) where: Base-Base interactions energy: -550.518 where: short stacking energy: -249.588 Base-Backbone interact. energy: -0.268 local terms energy: -272.496105 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -814.259370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.259370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.610180 (E_RNA) where: Base-Base interactions energy: -557.281 where: short stacking energy: -258.156 Base-Backbone interact. energy: -0.785 local terms energy: -257.543658 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -804.197186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.197186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.833425 (E_RNA) where: Base-Base interactions energy: -555.090 where: short stacking energy: -235.847 Base-Backbone interact. energy: -0.307 local terms energy: -251.436011 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -755.045798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.045798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.384243 (E_RNA) where: Base-Base interactions energy: -526.145 where: short stacking energy: -217.416 Base-Backbone interact. energy: -0.270 local terms energy: -228.968853 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -768.592539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.592539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.707368 (E_RNA) where: Base-Base interactions energy: -543.481 where: short stacking energy: -221.222 Base-Backbone interact. energy: -0.701 local terms energy: -224.524841 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -708.085365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.085365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.185492 (E_RNA) where: Base-Base interactions energy: -469.531 where: short stacking energy: -197.684 Base-Backbone interact. energy: -0.533 local terms energy: -240.120886 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -682.778584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.778584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.916313 (E_RNA) where: Base-Base interactions energy: -464.080 where: short stacking energy: -197.544 Base-Backbone interact. energy: -0.181 local terms energy: -220.655359 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -59.415 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -688.399626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.399626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.229204 (E_RNA) where: Base-Base interactions energy: -480.515 where: short stacking energy: -212.598 Base-Backbone interact. energy: 2.217 local terms energy: -211.931317 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 1.830 (S_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: 303 Temperature: 1.300000 Total energy: -659.084419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.084419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.847792 (E_RNA) where: Base-Base interactions energy: -468.734 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.419 local terms energy: -191.695051 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 1.763 (S_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: 303 Temperature: 1.350000 Total energy: -612.146734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.146734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.965436 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -174.462 Base-Backbone interact. energy: 1.031 local terms energy: -176.965686 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -837.277933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.277933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.720231 (E_RNA) where: Base-Base interactions energy: -575.500 where: short stacking energy: -261.707 Base-Backbone interact. energy: -0.120 local terms energy: -263.101044 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -821.922749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.922749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.081874 (E_RNA) where: Base-Base interactions energy: -562.383 where: short stacking energy: -246.671 Base-Backbone interact. energy: -0.733 local terms energy: -259.965453 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 1.159 (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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -780.346545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.346545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.533967 (E_RNA) where: Base-Base interactions energy: -538.627 where: short stacking energy: -224.452 Base-Backbone interact. energy: -0.989 local terms energy: -240.918906 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -791.323292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.323292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.189707 (E_RNA) where: Base-Base interactions energy: -531.604 where: short stacking energy: -233.209 Base-Backbone interact. energy: -0.275 local terms energy: -261.310752 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -729.195045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.195045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.785429 (E_RNA) where: Base-Base interactions energy: -507.012 where: short stacking energy: -229.961 Base-Backbone interact. energy: 4.948 local terms energy: -227.721949 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -717.248002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.248002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.803039 (E_RNA) where: Base-Base interactions energy: -500.311 where: short stacking energy: -201.790 Base-Backbone interact. energy: -0.335 local terms energy: -218.157606 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -693.108680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.108680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.685109 (E_RNA) where: Base-Base interactions energy: -484.317 where: short stacking energy: -215.791 Base-Backbone interact. energy: -0.852 local terms energy: -208.516333 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -665.869804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.869804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.182993 (E_RNA) where: Base-Base interactions energy: -453.224 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.100 local terms energy: -214.858619 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -660.846575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.846575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.545916 (E_RNA) where: Base-Base interactions energy: -468.278 where: short stacking energy: -183.848 Base-Backbone interact. energy: -0.562 local terms energy: -193.706259 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -50.449 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -665.139368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.139368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.820668 (E_RNA) where: Base-Base interactions energy: -465.006 where: short stacking energy: -194.944 Base-Backbone interact. energy: 1.205 local terms energy: -203.020092 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -832.771093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.771093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.616655 (E_RNA) where: Base-Base interactions energy: -569.807 where: short stacking energy: -245.574 Base-Backbone interact. energy: -0.551 local terms energy: -264.258928 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -794.851680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.851680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.320094 (E_RNA) where: Base-Base interactions energy: -542.856 where: short stacking energy: -232.569 Base-Backbone interact. energy: -1.573 local terms energy: -250.891371 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -793.096006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.096006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.545389 (E_RNA) where: Base-Base interactions energy: -542.309 where: short stacking energy: -246.803 Base-Backbone interact. energy: -0.030 local terms energy: -252.207190 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -791.503104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.503104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.865893 (E_RNA) where: Base-Base interactions energy: -535.952 where: short stacking energy: -245.344 Base-Backbone interact. energy: -0.631 local terms energy: -256.282175 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -72.045 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -737.192083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.192083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.766256 (E_RNA) where: Base-Base interactions energy: -515.964 where: short stacking energy: -216.789 Base-Backbone interact. energy: -1.257 local terms energy: -221.545152 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -55.410 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -702.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.556420 (E_RNA) where: Base-Base interactions energy: -486.894 where: short stacking energy: -201.819 Base-Backbone interact. energy: -1.113 local terms energy: -216.549360 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -57.259 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -721.527556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.527556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.671248 (E_RNA) where: Base-Base interactions energy: -479.351 where: short stacking energy: -215.167 Base-Backbone interact. energy: -0.323 local terms energy: -244.996473 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -62.288 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: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -685.334852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.334852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.932282 (E_RNA) where: Base-Base interactions energy: -479.073 where: short stacking energy: -188.235 Base-Backbone interact. energy: 1.439 local terms energy: -208.298152 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -621.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.397079 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.678 local terms energy: -203.011189 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -652.878592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.878592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.390889 (E_RNA) where: Base-Base interactions energy: -457.068 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.722 local terms energy: -195.601258 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -833.225735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.225735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.298188 (E_RNA) where: Base-Base interactions energy: -571.091 where: short stacking energy: -238.471 Base-Backbone interact. energy: -0.342 local terms energy: -263.865206 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 2.072 (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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -813.799493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.799493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.846045 (E_RNA) where: Base-Base interactions energy: -558.686 where: short stacking energy: -252.844 Base-Backbone interact. energy: -0.525 local terms energy: -255.635173 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -72.370 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -800.680996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.680996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.558277 (E_RNA) where: Base-Base interactions energy: -561.885 where: short stacking energy: -240.869 Base-Backbone interact. energy: -0.939 local terms energy: -238.733571 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -67.704 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -792.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.187850 (E_RNA) where: Base-Base interactions energy: -541.105 where: short stacking energy: -225.625 Base-Backbone interact. energy: -1.041 local terms energy: -252.042020 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -718.476323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.476323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.116515 (E_RNA) where: Base-Base interactions energy: -498.233 where: short stacking energy: -209.244 Base-Backbone interact. energy: -0.788 local terms energy: -220.094867 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -58.419 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -707.411799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.411799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.716930 (E_RNA) where: Base-Base interactions energy: -499.345 where: short stacking energy: -200.047 Base-Backbone interact. energy: 0.642 local terms energy: -210.013973 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -50.554 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: 306 Temperature: 1.200000 Total energy: -676.676137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.676137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.558174 (E_RNA) where: Base-Base interactions energy: -462.937 where: short stacking energy: -193.755 Base-Backbone interact. energy: -0.837 local terms energy: -215.784087 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -668.162726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.162726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.170589 (E_RNA) where: Base-Base interactions energy: -455.270 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.417 local terms energy: -215.484142 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -663.767294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.955902 (E_RNA) where: Base-Base interactions energy: -449.197 where: short stacking energy: -185.961 Base-Backbone interact. energy: -0.381 local terms energy: -214.377558 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -48.975 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -628.633714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.633714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.542070 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -173.919 Base-Backbone interact. energy: -2.082 local terms energy: -185.206911 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -804.863741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.863741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.618787 (E_RNA) where: Base-Base interactions energy: -544.587 where: short stacking energy: -234.504 Base-Backbone interact. energy: -0.063 local terms energy: -262.968428 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -68.817 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -794.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.530850 (E_RNA) where: Base-Base interactions energy: -539.960 where: short stacking energy: -226.216 Base-Backbone interact. energy: -0.264 local terms energy: -254.306522 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -68.031 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -794.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.014724 (E_RNA) where: Base-Base interactions energy: -555.822 where: short stacking energy: -235.298 Base-Backbone interact. energy: -0.742 local terms energy: -239.451007 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -62.952 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: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -766.848390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.848390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.867795 (E_RNA) where: Base-Base interactions energy: -521.655 where: short stacking energy: -231.395 Base-Backbone interact. energy: -0.498 local terms energy: -246.714649 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -729.964727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.964727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.342613 (E_RNA) where: Base-Base interactions energy: -507.231 where: short stacking energy: -199.098 Base-Backbone interact. energy: 0.412 local terms energy: -223.524085 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -56.026 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -727.337129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.337129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.646959 (E_RNA) where: Base-Base interactions energy: -514.139 where: short stacking energy: -202.244 Base-Backbone interact. energy: -1.317 local terms energy: -213.190131 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -687.274239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.274239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.965662 (E_RNA) where: Base-Base interactions energy: -474.457 where: short stacking energy: -220.342 Base-Backbone interact. energy: 0.683 local terms energy: -215.191764 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -655.003367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.003367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.769606 (E_RNA) where: Base-Base interactions energy: -449.064 where: short stacking energy: -176.496 Base-Backbone interact. energy: 1.415 local terms energy: -208.120757 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -657.682349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.682349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.181838 (E_RNA) where: Base-Base interactions energy: -455.385 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.586 local terms energy: -204.211488 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -53.501 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -634.019109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.019109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.444259 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.624 local terms energy: -202.681697 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -55.748 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -819.916648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.916648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.589817 (E_RNA) where: Base-Base interactions energy: -568.570 where: short stacking energy: -259.531 Base-Backbone interact. energy: -1.068 local terms energy: -254.951803 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -74.482 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -804.936204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.936204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.137586 (E_RNA) where: Base-Base interactions energy: -555.266 where: short stacking energy: -228.381 Base-Backbone interact. energy: -0.968 local terms energy: -248.903854 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -795.346513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.346513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.689697 (E_RNA) where: Base-Base interactions energy: -561.243 where: short stacking energy: -232.833 Base-Backbone interact. energy: -0.719 local terms energy: -233.727409 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -788.318325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.318325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.428210 (E_RNA) where: Base-Base interactions energy: -543.167 where: short stacking energy: -234.031 Base-Backbone interact. energy: -0.062 local terms energy: -248.198959 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -71.896 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -740.111473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.111473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.629023 (E_RNA) where: Base-Base interactions energy: -522.314 where: short stacking energy: -213.759 Base-Backbone interact. energy: -1.177 local terms energy: -217.138367 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -721.679988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.679988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.764021 (E_RNA) where: Base-Base interactions energy: -500.991 where: short stacking energy: -206.468 Base-Backbone interact. energy: -0.030 local terms energy: -221.742874 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -54.878 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -683.080780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.080780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.875747 (E_RNA) where: Base-Base interactions energy: -475.202 where: short stacking energy: -179.103 Base-Backbone interact. energy: -0.481 local terms energy: -211.193384 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -686.313553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.313553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.400054 (E_RNA) where: Base-Base interactions energy: -487.195 where: short stacking energy: -213.630 Base-Backbone interact. energy: 0.292 local terms energy: -201.497500 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -66.267 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -669.354456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.354456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.831964 (E_RNA) where: Base-Base interactions energy: -464.056 where: short stacking energy: -197.980 Base-Backbone interact. energy: 0.368 local terms energy: -209.144451 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -650.917032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.917032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.928452 (E_RNA) where: Base-Base interactions energy: -447.065 where: short stacking energy: -184.685 Base-Backbone interact. energy: -0.036 local terms energy: -205.828368 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -63.251 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -815.371246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.371246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.388949 (E_RNA) where: Base-Base interactions energy: -564.029 where: short stacking energy: -243.314 Base-Backbone interact. energy: -0.098 local terms energy: -255.262207 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -73.025 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -797.113953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.113953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.528231 (E_RNA) where: Base-Base interactions energy: -546.977 where: short stacking energy: -216.653 Base-Backbone interact. energy: -0.322 local terms energy: -250.228664 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -776.104363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.104363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.563515 (E_RNA) where: Base-Base interactions energy: -532.311 where: short stacking energy: -234.041 Base-Backbone interact. energy: -0.105 local terms energy: -245.147251 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -67.542 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -769.110451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.110451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.830952 (E_RNA) where: Base-Base interactions energy: -525.637 where: short stacking energy: -228.606 Base-Backbone interact. energy: -0.190 local terms energy: -245.004468 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -68.885 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -733.773557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.773557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.219548 (E_RNA) where: Base-Base interactions energy: -518.045 where: short stacking energy: -204.062 Base-Backbone interact. energy: 1.897 local terms energy: -218.071310 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -60.374 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -725.335756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.335756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.464317 (E_RNA) where: Base-Base interactions energy: -505.889 where: short stacking energy: -202.824 Base-Backbone interact. energy: -1.058 local terms energy: -221.517165 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -678.200465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.200465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.754052 (E_RNA) where: Base-Base interactions energy: -453.228 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.241 local terms energy: -225.284843 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -56.418 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -657.093985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.093985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.556353 (E_RNA) where: Base-Base interactions energy: -458.254 where: short stacking energy: -196.013 Base-Backbone interact. energy: 0.708 local terms energy: -203.009550 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -652.779584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.779584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.234524 (E_RNA) where: Base-Base interactions energy: -452.366 where: short stacking energy: -181.021 Base-Backbone interact. energy: -0.503 local terms energy: -202.364793 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -642.493472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.493472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.583651 (E_RNA) where: Base-Base interactions energy: -455.739 where: short stacking energy: -179.503 Base-Backbone interact. energy: 1.848 local terms energy: -192.692711 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -838.180376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.180376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.117546 (E_RNA) where: Base-Base interactions energy: -581.774 where: short stacking energy: -245.753 Base-Backbone interact. energy: 1.227 local terms energy: -259.570915 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -800.379815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.379815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.558117 (E_RNA) where: Base-Base interactions energy: -554.756 where: short stacking energy: -232.045 Base-Backbone interact. energy: -0.618 local terms energy: -245.183869 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -781.632707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.632707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.417546 (E_RNA) where: Base-Base interactions energy: -535.501 where: short stacking energy: -223.007 Base-Backbone interact. energy: -0.446 local terms energy: -247.471228 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -71.981 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: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -789.989514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.989514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.321185 (E_RNA) where: Base-Base interactions energy: -551.975 where: short stacking energy: -246.272 Base-Backbone interact. energy: -1.192 local terms energy: -239.154190 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -69.738 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -751.530498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.530498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.376898 (E_RNA) where: Base-Base interactions energy: -524.124 where: short stacking energy: -227.803 Base-Backbone interact. energy: 1.167 local terms energy: -230.419817 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -726.871617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.871617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.598500 (E_RNA) where: Base-Base interactions energy: -501.557 where: short stacking energy: -197.168 Base-Backbone interact. energy: -0.186 local terms energy: -225.855745 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -55.754 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: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -666.015824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.015824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.558090 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -195.987 Base-Backbone interact. energy: 2.955 local terms energy: -207.875941 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -58.479 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -651.714305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.714305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.886635 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -184.183 Base-Backbone interact. energy: -1.072 local terms energy: -212.747798 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -646.027278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.027278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.970277 (E_RNA) where: Base-Base interactions energy: -459.973 where: short stacking energy: -184.732 Base-Backbone interact. energy: -1.146 local terms energy: -186.851658 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -634.321817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.321817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.617107 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -185.709 Base-Backbone interact. energy: 1.247 local terms energy: -197.790907 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 2.295 (S_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: 311 Temperature: 0.900000 Total energy: -854.534696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.534696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.639962 (E_RNA) where: Base-Base interactions energy: -593.652 where: short stacking energy: -267.169 Base-Backbone interact. energy: -0.416 local terms energy: -261.571025 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -795.924254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.924254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.307582 (E_RNA) where: Base-Base interactions energy: -548.590 where: short stacking energy: -229.048 Base-Backbone interact. energy: -0.163 local terms energy: -247.553994 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -783.295980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.295980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.049437 (E_RNA) where: Base-Base interactions energy: -531.753 where: short stacking energy: -213.948 Base-Backbone interact. energy: -0.222 local terms energy: -253.074107 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -66.387 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -750.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.920665 (E_RNA) where: Base-Base interactions energy: -521.448 where: short stacking energy: -213.471 Base-Backbone interact. energy: -0.564 local terms energy: -228.908302 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -766.397532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.397532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.403558 (E_RNA) where: Base-Base interactions energy: -525.779 where: short stacking energy: -240.863 Base-Backbone interact. energy: -0.087 local terms energy: -241.537613 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -71.451 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -701.362603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.362603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.775865 (E_RNA) where: Base-Base interactions energy: -498.192 where: short stacking energy: -208.217 Base-Backbone interact. energy: 5.082 local terms energy: -210.666092 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -706.083118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.085976 (E_RNA) where: Base-Base interactions energy: -495.571 where: short stacking energy: -190.982 Base-Backbone interact. energy: 0.941 local terms energy: -212.455567 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -669.253124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.253124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.788569 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -183.443 Base-Backbone interact. energy: 0.952 local terms energy: -198.603380 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -638.742804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.742804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.404727 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -188.434 Base-Backbone interact. energy: -0.708 local terms energy: -194.985765 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -634.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.190850 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -180.545 Base-Backbone interact. energy: 0.303 local terms energy: -210.417747 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -849.586425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.586425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.289313 (E_RNA) where: Base-Base interactions energy: -594.937 where: short stacking energy: -256.451 Base-Backbone interact. energy: -0.604 local terms energy: -255.748538 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -789.624617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.624617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.243889 (E_RNA) where: Base-Base interactions energy: -552.350 where: short stacking energy: -241.748 Base-Backbone interact. energy: 0.469 local terms energy: -239.362206 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -786.888938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.888938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.809978 (E_RNA) where: Base-Base interactions energy: -526.505 where: short stacking energy: -236.383 Base-Backbone interact. energy: -1.274 local terms energy: -263.030688 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -77.634 Dist. restrs. and SS energy: 3.921 (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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -764.478831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.478831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.300798 (E_RNA) where: Base-Base interactions energy: -532.211 where: short stacking energy: -225.306 Base-Backbone interact. energy: -1.003 local terms energy: -232.087394 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -67.106 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -760.003592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.003592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.408940 (E_RNA) where: Base-Base interactions energy: -539.415 where: short stacking energy: -221.442 Base-Backbone interact. energy: 0.058 local terms energy: -223.052205 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -714.750314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.750314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.899521 (E_RNA) where: Base-Base interactions energy: -489.962 where: short stacking energy: -204.906 Base-Backbone interact. energy: 0.758 local terms energy: -226.695037 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -696.620489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.620489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.677286 (E_RNA) where: Base-Base interactions energy: -475.144 where: short stacking energy: -183.662 Base-Backbone interact. energy: -0.474 local terms energy: -222.058999 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -45.678 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -673.985914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.985914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.493181 (E_RNA) where: Base-Base interactions energy: -467.146 where: short stacking energy: -186.343 Base-Backbone interact. energy: -0.984 local terms energy: -207.363072 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -661.255819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.255819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.533229 (E_RNA) where: Base-Base interactions energy: -463.842 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.610 local terms energy: -198.082063 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -612.050753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.050753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.853683 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -174.459 Base-Backbone interact. energy: 5.020 local terms energy: -210.791420 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -843.928391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.928391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.907840 (E_RNA) where: Base-Base interactions energy: -589.872 where: short stacking energy: -249.899 Base-Backbone interact. energy: -0.083 local terms energy: -254.952423 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -69.587 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -796.098635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.098635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.789347 (E_RNA) where: Base-Base interactions energy: -562.523 where: short stacking energy: -235.173 Base-Backbone interact. energy: -0.285 local terms energy: -234.981071 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -789.859317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.859317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.278543 (E_RNA) where: Base-Base interactions energy: -544.265 where: short stacking energy: -235.502 Base-Backbone interact. energy: -0.173 local terms energy: -246.840188 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -70.597 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: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -760.469594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.469594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.849629 (E_RNA) where: Base-Base interactions energy: -521.053 where: short stacking energy: -216.259 Base-Backbone interact. energy: 0.181 local terms energy: -239.977162 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -65.178 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -775.709200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.709200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.815396 (E_RNA) where: Base-Base interactions energy: -532.183 where: short stacking energy: -220.952 Base-Backbone interact. energy: 0.145 local terms energy: -246.778030 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -720.144391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.144391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.428092 (E_RNA) where: Base-Base interactions energy: -502.168 where: short stacking energy: -228.055 Base-Backbone interact. energy: -0.629 local terms energy: -217.630924 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -674.955719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.955719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.479310 (E_RNA) where: Base-Base interactions energy: -476.526 where: short stacking energy: -195.764 Base-Backbone interact. energy: -0.588 local terms energy: -198.365298 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -653.288553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.288553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.923989 (E_RNA) where: Base-Base interactions energy: -463.480 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.747 local terms energy: -190.696851 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -691.345624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.345624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.746754 (E_RNA) where: Base-Base interactions energy: -477.343 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.651 local terms energy: -215.752863 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 2.401 (S_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: 313 Temperature: 1.350000 Total energy: -613.407248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.407248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.307466 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -173.377 Base-Backbone interact. energy: 1.501 local terms energy: -184.915599 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -833.457634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.457634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.661282 (E_RNA) where: Base-Base interactions energy: -573.175 where: short stacking energy: -248.818 Base-Backbone interact. energy: -0.129 local terms energy: -264.356806 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: 4.204 (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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -783.137860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.137860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.064511 (E_RNA) where: Base-Base interactions energy: -548.219 where: short stacking energy: -237.238 Base-Backbone interact. energy: -1.159 local terms energy: -234.686143 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -787.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.561888 (E_RNA) where: Base-Base interactions energy: -533.181 where: short stacking energy: -229.801 Base-Backbone interact. energy: -1.247 local terms energy: -255.134223 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -746.481913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.481913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.710356 (E_RNA) where: Base-Base interactions energy: -514.112 where: short stacking energy: -204.588 Base-Backbone interact. energy: -0.883 local terms energy: -231.714913 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -751.641321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.641321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.253909 (E_RNA) where: Base-Base interactions energy: -514.094 where: short stacking energy: -215.389 Base-Backbone interact. energy: -0.236 local terms energy: -240.924233 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -701.966098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.966098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.150248 (E_RNA) where: Base-Base interactions energy: -480.342 where: short stacking energy: -181.711 Base-Backbone interact. energy: -1.196 local terms energy: -221.612175 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -55.071 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -696.916219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.916219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.416533 (E_RNA) where: Base-Base interactions energy: -489.305 where: short stacking energy: -201.233 Base-Backbone interact. energy: 1.084 local terms energy: -210.195370 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -58.463 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -660.712076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.712076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.190018 (E_RNA) where: Base-Base interactions energy: -463.238 where: short stacking energy: -184.797 Base-Backbone interact. energy: 0.190 local terms energy: -198.141863 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -633.152062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.152062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.695258 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.543 local terms energy: -204.470919 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -626.908690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.908690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.507495 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -180.567 Base-Backbone interact. energy: 1.653 local terms energy: -198.184795 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -47.840 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -834.876263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.876263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.458138 (E_RNA) where: Base-Base interactions energy: -574.565 where: short stacking energy: -235.394 Base-Backbone interact. energy: -0.262 local terms energy: -262.631070 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 2.582 (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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -831.063324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.063324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.044372 (E_RNA) where: Base-Base interactions energy: -570.980 where: short stacking energy: -240.803 Base-Backbone interact. energy: -1.198 local terms energy: -260.867272 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -69.977 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -788.542331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.542331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.852234 (E_RNA) where: Base-Base interactions energy: -551.673 where: short stacking energy: -225.275 Base-Backbone interact. energy: -0.418 local terms energy: -238.760856 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -777.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.000367 (E_RNA) where: Base-Base interactions energy: -533.954 where: short stacking energy: -242.743 Base-Backbone interact. energy: 2.381 local terms energy: -247.427322 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 1.290 (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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -754.930369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.930369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.578404 (E_RNA) where: Base-Base interactions energy: -535.352 where: short stacking energy: -220.972 Base-Backbone interact. energy: -0.277 local terms energy: -222.950104 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -65.741 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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -753.758133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.758133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.594865 (E_RNA) where: Base-Base interactions energy: -519.665 where: short stacking energy: -220.026 Base-Backbone interact. energy: -0.879 local terms energy: -235.051017 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -68.170 Dist. restrs. and SS energy: 1.837 (S_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: -676.379786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.379786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.203253 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -189.640 Base-Backbone interact. energy: 1.464 local terms energy: -233.854798 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -697.517460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.517460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.213680 (E_RNA) where: Base-Base interactions energy: -485.845 where: short stacking energy: -211.718 Base-Backbone interact. energy: -0.982 local terms energy: -213.386801 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -650.498156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.498156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.234042 (E_RNA) where: Base-Base interactions energy: -459.732 where: short stacking energy: -187.991 Base-Backbone interact. energy: -0.577 local terms energy: -191.925229 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -607.161707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598928 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -166.668 Base-Backbone interact. energy: -1.017 local terms energy: -179.934772 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -836.895125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.895125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.526844 (E_RNA) where: Base-Base interactions energy: -576.222 where: short stacking energy: -265.442 Base-Backbone interact. energy: -0.343 local terms energy: -262.961519 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -80.268 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -822.265953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.265953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.675850 (E_RNA) where: Base-Base interactions energy: -576.721 where: short stacking energy: -250.538 Base-Backbone interact. energy: -0.947 local terms energy: -248.008018 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -786.703116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.703116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.216298 (E_RNA) where: Base-Base interactions energy: -544.585 where: short stacking energy: -243.862 Base-Backbone interact. energy: -0.870 local terms energy: -243.761648 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -763.136469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.136469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.153559 (E_RNA) where: Base-Base interactions energy: -542.305 where: short stacking energy: -246.126 Base-Backbone interact. energy: -0.257 local terms energy: -222.591907 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -787.490867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.490867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.420828 (E_RNA) where: Base-Base interactions energy: -539.367 where: short stacking energy: -235.135 Base-Backbone interact. energy: -0.029 local terms energy: -252.024629 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -746.694847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.694847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.061164 (E_RNA) where: Base-Base interactions energy: -520.377 where: short stacking energy: -227.140 Base-Backbone interact. energy: -1.227 local terms energy: -226.457575 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -717.872831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.872831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.852682 (E_RNA) where: Base-Base interactions energy: -489.769 where: short stacking energy: -204.095 Base-Backbone interact. energy: -1.424 local terms energy: -227.660184 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: 0.980 (S_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: 316 Temperature: 1.250000 Total energy: -660.172919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.172919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.672154 (E_RNA) where: Base-Base interactions energy: -477.479 where: short stacking energy: -180.972 Base-Backbone interact. energy: 1.077 local terms energy: -184.269714 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -617.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.004611 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -168.482 Base-Backbone interact. energy: 3.707 local terms energy: -206.419074 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -613.801161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.801161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.863774 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -172.295 Base-Backbone interact. energy: -2.165 local terms energy: -198.825771 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.215 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -840.303131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.303131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.161055 (E_RNA) where: Base-Base interactions energy: -576.558 where: short stacking energy: -249.010 Base-Backbone interact. energy: -0.427 local terms energy: -264.175606 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -73.512 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -821.419660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.419660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.431561 (E_RNA) where: Base-Base interactions energy: -577.921 where: short stacking energy: -247.263 Base-Backbone interact. energy: -0.630 local terms energy: -244.880318 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -782.542569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.542569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.086058 (E_RNA) where: Base-Base interactions energy: -547.045 where: short stacking energy: -236.873 Base-Backbone interact. energy: -0.323 local terms energy: -236.718150 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -66.264 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -772.312070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.312070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.990034 (E_RNA) where: Base-Base interactions energy: -550.543 where: short stacking energy: -242.163 Base-Backbone interact. energy: 1.015 local terms energy: -224.461607 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 1.678 (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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -722.606295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.510107 (E_RNA) where: Base-Base interactions energy: -492.056 where: short stacking energy: -214.950 Base-Backbone interact. energy: -0.208 local terms energy: -232.246377 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: 1.904 (S_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: 317 Temperature: 1.150000 Total energy: -723.035470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.035470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.615746 (E_RNA) where: Base-Base interactions energy: -502.368 where: short stacking energy: -191.343 Base-Backbone interact. energy: 0.156 local terms energy: -221.404287 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.436 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -706.947714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.947714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.948541 (E_RNA) where: Base-Base interactions energy: -489.524 where: short stacking energy: -208.080 Base-Backbone interact. energy: -0.463 local terms energy: -217.961435 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -65.367 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -694.677298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.677298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.457965 (E_RNA) where: Base-Base interactions energy: -478.231 where: short stacking energy: -202.176 Base-Backbone interact. energy: 0.517 local terms energy: -218.743926 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -670.834834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.834834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.146028 (E_RNA) where: Base-Base interactions energy: -476.435 where: short stacking energy: -206.219 Base-Backbone interact. energy: 1.972 local terms energy: -197.682986 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -628.973955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.973955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.557332 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.750 local terms energy: -194.617437 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -53.927 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -818.118010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.118010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.135578 (E_RNA) where: Base-Base interactions energy: -564.557 where: short stacking energy: -238.284 Base-Backbone interact. energy: -0.257 local terms energy: -254.321225 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -804.723205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.723205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.909476 (E_RNA) where: Base-Base interactions energy: -547.520 where: short stacking energy: -235.179 Base-Backbone interact. energy: -0.399 local terms energy: -256.991158 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -67.648 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -798.719265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.719265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.765351 (E_RNA) where: Base-Base interactions energy: -544.990 where: short stacking energy: -234.352 Base-Backbone interact. energy: 0.603 local terms energy: -256.378995 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -66.134 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -767.938252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.938252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.214993 (E_RNA) where: Base-Base interactions energy: -521.155 where: short stacking energy: -218.291 Base-Backbone interact. energy: 0.007 local terms energy: -249.067277 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -747.678699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.678699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.232950 (E_RNA) where: Base-Base interactions energy: -526.765 where: short stacking energy: -235.895 Base-Backbone interact. energy: 1.302 local terms energy: -222.770405 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -60.209 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -711.116359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.116359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.108261 (E_RNA) where: Base-Base interactions energy: -506.440 where: short stacking energy: -215.099 Base-Backbone interact. energy: -0.528 local terms energy: -205.139410 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -690.427981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.427981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.036883 (E_RNA) where: Base-Base interactions energy: -485.418 where: short stacking energy: -201.172 Base-Backbone interact. energy: 0.250 local terms energy: -205.868819 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -59.969 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -700.850708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.850708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.746643 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -202.143 Base-Backbone interact. energy: -0.436 local terms energy: -212.005382 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 1.896 (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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -663.101512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.101512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.478772 (E_RNA) where: Base-Base interactions energy: -456.463 where: short stacking energy: -201.851 Base-Backbone interact. energy: -0.969 local terms energy: -208.046889 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -57.140 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -644.335977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.335977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.377284 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -181.574 Base-Backbone interact. energy: -1.855 local terms energy: -204.099786 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -47.690 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -820.565313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.565313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.904651 (E_RNA) where: Base-Base interactions energy: -566.688 where: short stacking energy: -245.732 Base-Backbone interact. energy: -0.578 local terms energy: -253.639161 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -799.053134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.053134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.436257 (E_RNA) where: Base-Base interactions energy: -552.156 where: short stacking energy: -242.909 Base-Backbone interact. energy: -0.695 local terms energy: -247.584581 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -790.021379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.021379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.067717 (E_RNA) where: Base-Base interactions energy: -551.034 where: short stacking energy: -248.074 Base-Backbone interact. energy: -0.456 local terms energy: -240.577222 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -74.395 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: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -737.277604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.277604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.919515 (E_RNA) where: Base-Base interactions energy: -507.835 where: short stacking energy: -207.610 Base-Backbone interact. energy: -0.693 local terms energy: -229.391206 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -728.512509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.512509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.092726 (E_RNA) where: Base-Base interactions energy: -506.219 where: short stacking energy: -212.475 Base-Backbone interact. energy: -0.600 local terms energy: -222.273012 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -734.182667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.182667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.626513 (E_RNA) where: Base-Base interactions energy: -507.610 where: short stacking energy: -224.040 Base-Backbone interact. energy: -0.249 local terms energy: -226.767522 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -694.648506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.959589 (E_RNA) where: Base-Base interactions energy: -465.435 where: short stacking energy: -190.533 Base-Backbone interact. energy: -1.244 local terms energy: -228.279780 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -695.422009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.422009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.543382 (E_RNA) where: Base-Base interactions energy: -463.775 where: short stacking energy: -199.046 Base-Backbone interact. energy: -0.521 local terms energy: -233.247352 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -57.303 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -656.797683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.797683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.610039 (E_RNA) where: Base-Base interactions energy: -453.126 where: short stacking energy: -189.021 Base-Backbone interact. energy: 1.120 local terms energy: -205.604068 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.812 (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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -648.367697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.367697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.922651 (E_RNA) where: Base-Base interactions energy: -452.770 where: short stacking energy: -178.095 Base-Backbone interact. energy: -0.630 local terms energy: -196.522446 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -840.893135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.893135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.651439 (E_RNA) where: Base-Base interactions energy: -571.851 where: short stacking energy: -263.378 Base-Backbone interact. energy: -2.151 local terms energy: -269.649688 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -801.241937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.241937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.898707 (E_RNA) where: Base-Base interactions energy: -536.073 where: short stacking energy: -221.319 Base-Backbone interact. energy: 0.091 local terms energy: -266.917040 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -794.720229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.720229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.412032 (E_RNA) where: Base-Base interactions energy: -538.197 where: short stacking energy: -246.264 Base-Backbone interact. energy: -0.231 local terms energy: -257.984474 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -765.278649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.278649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.940585 (E_RNA) where: Base-Base interactions energy: -519.323 where: short stacking energy: -212.975 Base-Backbone interact. energy: 1.078 local terms energy: -247.695423 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -745.826419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.826419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.118650 (E_RNA) where: Base-Base interactions energy: -517.410 where: short stacking energy: -213.128 Base-Backbone interact. energy: -1.203 local terms energy: -227.506052 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -65.418 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -724.640096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.640096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.897666 (E_RNA) where: Base-Base interactions energy: -508.865 where: short stacking energy: -221.448 Base-Backbone interact. energy: -0.427 local terms energy: -216.605188 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -684.123833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.123833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.392019 (E_RNA) where: Base-Base interactions energy: -487.471 where: short stacking energy: -192.100 Base-Backbone interact. energy: 1.938 local terms energy: -198.858981 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -685.257912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.257912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.730272 (E_RNA) where: Base-Base interactions energy: -460.971 where: short stacking energy: -192.055 Base-Backbone interact. energy: -1.472 local terms energy: -224.287098 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -650.458632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.458632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.549442 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -184.749 Base-Backbone interact. energy: -0.699 local terms energy: -201.214300 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -45.687 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -640.096032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.096032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.226592 (E_RNA) where: Base-Base interactions energy: -462.355 where: short stacking energy: -188.123 Base-Backbone interact. energy: -1.209 local terms energy: -178.662300 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -834.819026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.819026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.045630 (E_RNA) where: Base-Base interactions energy: -561.723 where: short stacking energy: -252.616 Base-Backbone interact. energy: -0.382 local terms energy: -273.940366 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -816.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.084839 (E_RNA) where: Base-Base interactions energy: -559.447 where: short stacking energy: -240.612 Base-Backbone interact. energy: -0.160 local terms energy: -258.478045 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 1.784 (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: 321 Temperature: 1.000000 Total energy: -784.699510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.875018 (E_RNA) where: Base-Base interactions energy: -542.593 where: short stacking energy: -249.372 Base-Backbone interact. energy: -0.052 local terms energy: -243.229129 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -774.555694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.555694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.711435 (E_RNA) where: Base-Base interactions energy: -535.301 where: short stacking energy: -224.912 Base-Backbone interact. energy: -0.657 local terms energy: -238.753374 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -728.837635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.837635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.139517 (E_RNA) where: Base-Base interactions energy: -511.705 where: short stacking energy: -205.370 Base-Backbone interact. energy: -0.474 local terms energy: -217.960798 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 1.302 (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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -716.140681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.140681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.520974 (E_RNA) where: Base-Base interactions energy: -486.042 where: short stacking energy: -210.828 Base-Backbone interact. energy: -0.995 local terms energy: -231.483880 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -63.462 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -681.027587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.027587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.583343 (E_RNA) where: Base-Base interactions energy: -477.727 where: short stacking energy: -200.659 Base-Backbone interact. energy: -0.070 local terms energy: -204.786209 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -64.970 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -661.836553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.836553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.963606 (E_RNA) where: Base-Base interactions energy: -464.211 where: short stacking energy: -193.309 Base-Backbone interact. energy: -1.199 local terms energy: -198.552941 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -56.929 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -671.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.375308 (E_RNA) where: Base-Base interactions energy: -464.556 where: short stacking energy: -190.471 Base-Backbone interact. energy: 2.187 local terms energy: -211.006529 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -54.407 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -637.655787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.655787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.637545 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -179.393 Base-Backbone interact. energy: -0.630 local terms energy: -213.011945 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -59.094 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -828.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.409989 (E_RNA) where: Base-Base interactions energy: -560.066 where: short stacking energy: -261.582 Base-Backbone interact. energy: -0.471 local terms energy: -269.872872 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -81.000 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -825.587531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.587531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.701372 (E_RNA) where: Base-Base interactions energy: -555.037 where: short stacking energy: -265.467 Base-Backbone interact. energy: -0.038 local terms energy: -271.626553 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -788.727265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.727265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.433701 (E_RNA) where: Base-Base interactions energy: -548.499 where: short stacking energy: -232.882 Base-Backbone interact. energy: -0.524 local terms energy: -240.410346 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -73.371 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -766.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.184443 (E_RNA) where: Base-Base interactions energy: -536.987 where: short stacking energy: -235.646 Base-Backbone interact. energy: -0.503 local terms energy: -230.694174 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -720.099315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.099315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.848188 (E_RNA) where: Base-Base interactions energy: -501.614 where: short stacking energy: -199.423 Base-Backbone interact. energy: -0.502 local terms energy: -218.731566 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -50.812 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -736.758216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.758216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.309457 (E_RNA) where: Base-Base interactions energy: -514.370 where: short stacking energy: -219.480 Base-Backbone interact. energy: -0.060 local terms energy: -224.879385 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -58.415 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -678.710679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.710679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.249210 (E_RNA) where: Base-Base interactions energy: -478.746 where: short stacking energy: -187.947 Base-Backbone interact. energy: 0.339 local terms energy: -201.842224 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -685.203077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.020092 (E_RNA) where: Base-Base interactions energy: -466.070 where: short stacking energy: -201.167 Base-Backbone interact. energy: -0.412 local terms energy: -220.537836 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -59.951 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: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -657.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.806242 (E_RNA) where: Base-Base interactions energy: -443.553 where: short stacking energy: -184.781 Base-Backbone interact. energy: -2.048 local terms energy: -212.205525 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -631.462585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.462585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.877618 (E_RNA) where: Base-Base interactions energy: -448.430 where: short stacking energy: -176.789 Base-Backbone interact. energy: 0.950 local terms energy: -185.397408 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.402 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -824.294290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.294290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.296619 (E_RNA) where: Base-Base interactions energy: -566.429 where: short stacking energy: -250.005 Base-Backbone interact. energy: -0.182 local terms energy: -258.686314 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 1.002 (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: 323 Temperature: 0.950000 Total energy: -808.828228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.828228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.431114 (E_RNA) where: Base-Base interactions energy: -544.065 where: short stacking energy: -250.561 Base-Backbone interact. energy: -0.040 local terms energy: -266.326539 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -77.712 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -781.304653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.304653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.683712 (E_RNA) where: Base-Base interactions energy: -528.941 where: short stacking energy: -247.064 Base-Backbone interact. energy: 0.903 local terms energy: -253.645315 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -765.409498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.409498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.756459 (E_RNA) where: Base-Base interactions energy: -530.944 where: short stacking energy: -236.374 Base-Backbone interact. energy: -0.483 local terms energy: -236.330281 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -68.963 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: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -717.628921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.628921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.986418 (E_RNA) where: Base-Base interactions energy: -480.760 where: short stacking energy: -213.176 Base-Backbone interact. energy: 3.524 local terms energy: -240.750467 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -724.107684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.107684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.486855 (E_RNA) where: Base-Base interactions energy: -498.286 where: short stacking energy: -200.218 Base-Backbone interact. energy: 0.190 local terms energy: -227.391070 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -678.242436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.242436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.490463 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -183.980 Base-Backbone interact. energy: -0.389 local terms energy: -215.626499 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -691.495193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.495193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.576301 (E_RNA) where: Base-Base interactions energy: -469.462 where: short stacking energy: -207.688 Base-Backbone interact. energy: -0.183 local terms energy: -223.931631 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -63.936 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -661.405531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.405531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.992140 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.352 local terms energy: -221.357834 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -633.633074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.633074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.143060 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -183.256 Base-Backbone interact. energy: -0.445 local terms energy: -201.714521 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -819.243609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.243609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.473044 (E_RNA) where: Base-Base interactions energy: -563.604 where: short stacking energy: -262.490 Base-Backbone interact. energy: 0.023 local terms energy: -257.892182 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -74.847 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -815.804690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.804690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.888851 (E_RNA) where: Base-Base interactions energy: -549.296 where: short stacking energy: -240.762 Base-Backbone interact. energy: -0.288 local terms energy: -267.304852 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -71.311 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -780.476883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.476883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.748441 (E_RNA) where: Base-Base interactions energy: -530.882 where: short stacking energy: -247.056 Base-Backbone interact. energy: -0.649 local terms energy: -250.217094 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -72.927 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -746.315292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.315292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.764626 (E_RNA) where: Base-Base interactions energy: -501.619 where: short stacking energy: -207.248 Base-Backbone interact. energy: -1.331 local terms energy: -243.815243 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -64.502 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -742.779774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.779774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.682027 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -222.741 Base-Backbone interact. energy: -0.697 local terms energy: -237.199514 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -66.215 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -715.546340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.546340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.260491 (E_RNA) where: Base-Base interactions energy: -485.826 where: short stacking energy: -208.470 Base-Backbone interact. energy: -0.617 local terms energy: -230.817688 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -62.296 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -699.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.966468 (E_RNA) where: Base-Base interactions energy: -479.487 where: short stacking energy: -203.454 Base-Backbone interact. energy: -0.498 local terms energy: -221.982026 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -658.789239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.789239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.643904 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -185.241 Base-Backbone interact. energy: -0.080 local terms energy: -214.372358 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -637.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.090619 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -178.272 Base-Backbone interact. energy: -0.210 local terms energy: -207.671529 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -55.244 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -621.354837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.354837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.661939 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -180.385 Base-Backbone interact. energy: -0.793 local terms energy: -193.625436 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -55.723 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -824.463226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.463226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.147288 (E_RNA) where: Base-Base interactions energy: -556.968 where: short stacking energy: -250.723 Base-Backbone interact. energy: -0.152 local terms energy: -269.027115 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -816.596491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.596491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.539416 (E_RNA) where: Base-Base interactions energy: -567.246 where: short stacking energy: -250.007 Base-Backbone interact. energy: -0.112 local terms energy: -250.180868 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -73.209 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -768.051106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.051106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.553095 (E_RNA) where: Base-Base interactions energy: -521.595 where: short stacking energy: -223.653 Base-Backbone interact. energy: -0.160 local terms energy: -247.797653 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -761.281807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.281807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.660239 (E_RNA) where: Base-Base interactions energy: -524.255 where: short stacking energy: -221.731 Base-Backbone interact. energy: -0.216 local terms energy: -237.189269 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -72.892 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -727.374763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.917872 (E_RNA) where: Base-Base interactions energy: -500.345 where: short stacking energy: -214.488 Base-Backbone interact. energy: 1.217 local terms energy: -229.789586 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -63.880 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -718.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.715710 (E_RNA) where: Base-Base interactions energy: -490.517 where: short stacking energy: -217.186 Base-Backbone interact. energy: -0.849 local terms energy: -229.349040 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -697.229359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.229359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.414070 (E_RNA) where: Base-Base interactions energy: -480.682 where: short stacking energy: -209.917 Base-Backbone interact. energy: -0.443 local terms energy: -219.288979 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -682.821198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.821198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.417154 (E_RNA) where: Base-Base interactions energy: -469.292 where: short stacking energy: -211.887 Base-Backbone interact. energy: -1.128 local terms energy: -218.996657 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -66.787 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -656.205769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.205769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.287053 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -184.857 Base-Backbone interact. energy: -0.632 local terms energy: -214.198417 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -604.579491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194810 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -164.873 Base-Backbone interact. energy: -1.408 local terms energy: -205.650075 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -828.955541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.955541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.907581 (E_RNA) where: Base-Base interactions energy: -567.712 where: short stacking energy: -246.897 Base-Backbone interact. energy: -0.670 local terms energy: -262.526330 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -835.425604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.425604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.227536 (E_RNA) where: Base-Base interactions energy: -580.409 where: short stacking energy: -236.234 Base-Backbone interact. energy: -0.178 local terms energy: -256.640788 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -797.583583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.583583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.126698 (E_RNA) where: Base-Base interactions energy: -540.817 where: short stacking energy: -247.177 Base-Backbone interact. energy: -0.106 local terms energy: -258.203641 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -77.697 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -757.463212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.463212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.371900 (E_RNA) where: Base-Base interactions energy: -528.828 where: short stacking energy: -229.830 Base-Backbone interact. energy: 1.093 local terms energy: -232.637200 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -767.787207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.787207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.613234 (E_RNA) where: Base-Base interactions energy: -522.661 where: short stacking energy: -233.488 Base-Backbone interact. energy: 2.333 local terms energy: -249.284875 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -703.857908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.857908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.345046 (E_RNA) where: Base-Base interactions energy: -469.351 where: short stacking energy: -195.989 Base-Backbone interact. energy: -2.355 local terms energy: -232.639062 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -705.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.582634 (E_RNA) where: Base-Base interactions energy: -477.214 where: short stacking energy: -204.626 Base-Backbone interact. energy: -0.796 local terms energy: -230.572793 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -67.769 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -683.344370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.344370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.172173 (E_RNA) where: Base-Base interactions energy: -466.136 where: short stacking energy: -195.807 Base-Backbone interact. energy: 1.456 local terms energy: -220.491717 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -655.242453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.242453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.601818 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -196.107 Base-Backbone interact. energy: -0.113 local terms energy: -212.108496 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -609.182051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.182051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.091923 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -168.583 Base-Backbone interact. energy: -1.311 local terms energy: -184.824913 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -37.057 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -854.646798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.646798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.890494 (E_RNA) where: Base-Base interactions energy: -570.423 where: short stacking energy: -253.789 Base-Backbone interact. energy: -0.527 local terms energy: -284.940271 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -78.612 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -811.289796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.289796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.671210 (E_RNA) where: Base-Base interactions energy: -567.025 where: short stacking energy: -246.447 Base-Backbone interact. energy: -0.279 local terms energy: -245.366504 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -781.942518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.942518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.887191 (E_RNA) where: Base-Base interactions energy: -523.317 where: short stacking energy: -234.885 Base-Backbone interact. energy: -0.379 local terms energy: -261.191502 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 2.945 (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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -760.715710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.715710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.058244 (E_RNA) where: Base-Base interactions energy: -513.329 where: short stacking energy: -198.021 Base-Backbone interact. energy: -0.045 local terms energy: -247.684138 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -736.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.874910 (E_RNA) where: Base-Base interactions energy: -498.229 where: short stacking energy: -221.463 Base-Backbone interact. energy: -0.586 local terms energy: -238.060796 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -712.116130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.116130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.404018 (E_RNA) where: Base-Base interactions energy: -485.388 where: short stacking energy: -222.661 Base-Backbone interact. energy: -0.372 local terms energy: -231.643408 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -687.445408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.445408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.832128 (E_RNA) where: Base-Base interactions energy: -475.834 where: short stacking energy: -197.528 Base-Backbone interact. energy: 0.602 local terms energy: -212.600293 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -50.994 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -672.625550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.625550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.582619 (E_RNA) where: Base-Base interactions energy: -452.470 where: short stacking energy: -183.897 Base-Backbone interact. energy: 0.148 local terms energy: -221.260705 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -54.407 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -643.462786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.462786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.887423 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -191.258 Base-Backbone interact. energy: -0.438 local terms energy: -195.238343 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -631.910800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.910800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.788666 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -180.732 Base-Backbone interact. energy: -1.405 local terms energy: -204.546384 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 2.878 (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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -844.957638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.957638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.277752 (E_RNA) where: Base-Base interactions energy: -580.425 where: short stacking energy: -265.326 Base-Backbone interact. energy: -0.661 local terms energy: -265.191739 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -830.352146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.352146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.127217 (E_RNA) where: Base-Base interactions energy: -574.906 where: short stacking energy: -241.584 Base-Backbone interact. energy: -0.440 local terms energy: -256.781341 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -789.066030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.066030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.653981 (E_RNA) where: Base-Base interactions energy: -541.674 where: short stacking energy: -246.576 Base-Backbone interact. energy: 1.685 local terms energy: -250.665486 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -72.746 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -766.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.693962 (E_RNA) where: Base-Base interactions energy: -522.635 where: short stacking energy: -234.203 Base-Backbone interact. energy: -0.191 local terms energy: -248.868269 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -72.989 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -763.715683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.715683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.392685 (E_RNA) where: Base-Base interactions energy: -521.385 where: short stacking energy: -243.175 Base-Backbone interact. energy: 1.496 local terms energy: -245.503671 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -72.376 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -709.543562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.543562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.047458 (E_RNA) where: Base-Base interactions energy: -493.519 where: short stacking energy: -198.351 Base-Backbone interact. energy: 0.134 local terms energy: -216.661886 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -61.687 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -684.780604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.780604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.140905 (E_RNA) where: Base-Base interactions energy: -479.782 where: short stacking energy: -200.351 Base-Backbone interact. energy: 0.286 local terms energy: -206.645106 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -651.342026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.342026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.980674 (E_RNA) where: Base-Base interactions energy: -448.956 where: short stacking energy: -178.610 Base-Backbone interact. energy: -0.447 local terms energy: -202.577584 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -49.450 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: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -657.970333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.970333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.065209 (E_RNA) where: Base-Base interactions energy: -474.686 where: short stacking energy: -181.876 Base-Backbone interact. energy: -0.487 local terms energy: -188.892898 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -623.710144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.710144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.645889 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -191.702 Base-Backbone interact. energy: 1.895 local terms energy: -195.237111 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -53.029 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -837.043513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.043513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.319493 (E_RNA) where: Base-Base interactions energy: -575.065 where: short stacking energy: -250.225 Base-Backbone interact. energy: -0.690 local terms energy: -262.565213 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -72.953 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -807.553531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.553531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.339502 (E_RNA) where: Base-Base interactions energy: -553.715 where: short stacking energy: -244.968 Base-Backbone interact. energy: -0.738 local terms energy: -254.886754 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -74.379 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: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -798.635051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.635051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.489969 (E_RNA) where: Base-Base interactions energy: -547.319 where: short stacking energy: -240.495 Base-Backbone interact. energy: 0.360 local terms energy: -252.530980 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -769.804560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.804560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.839132 (E_RNA) where: Base-Base interactions energy: -522.769 where: short stacking energy: -216.245 Base-Backbone interact. energy: 0.265 local terms energy: -249.334965 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -752.142557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.142557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.655484 (E_RNA) where: Base-Base interactions energy: -512.049 where: short stacking energy: -227.240 Base-Backbone interact. energy: -0.871 local terms energy: -242.735920 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: 3.513 (S_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: 329 Temperature: 1.150000 Total energy: -737.199167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.199167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.406750 (E_RNA) where: Base-Base interactions energy: -493.526 where: short stacking energy: -212.648 Base-Backbone interact. energy: 1.429 local terms energy: -247.310398 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -686.100599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.100599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.045765 (E_RNA) where: Base-Base interactions energy: -484.456 where: short stacking energy: -191.198 Base-Backbone interact. energy: -1.343 local terms energy: -202.246740 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -671.393864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.393864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.205658 (E_RNA) where: Base-Base interactions energy: -459.516 where: short stacking energy: -185.786 Base-Backbone interact. energy: 0.134 local terms energy: -213.823906 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -639.632241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.632241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.446447 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.173 local terms energy: -211.515138 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -52.168 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -626.414544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.414544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.437896 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -159.063 Base-Backbone interact. energy: 1.900 local terms energy: -187.119468 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -840.026335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.026335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.675259 (E_RNA) where: Base-Base interactions energy: -565.090 where: short stacking energy: -247.747 Base-Backbone interact. energy: 0.542 local terms energy: -277.127388 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -77.537 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -814.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.916123 (E_RNA) where: Base-Base interactions energy: -567.218 where: short stacking energy: -231.631 Base-Backbone interact. energy: -0.123 local terms energy: -247.575511 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -816.608980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.608980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.017401 (E_RNA) where: Base-Base interactions energy: -566.247 where: short stacking energy: -239.787 Base-Backbone interact. energy: -0.250 local terms energy: -251.520351 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -76.679 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -768.406070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.406070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.721774 (E_RNA) where: Base-Base interactions energy: -520.833 where: short stacking energy: -234.448 Base-Backbone interact. energy: -0.666 local terms energy: -249.223549 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 2.316 (S_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: 330 Temperature: 1.100000 Total energy: -743.786411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.786411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.210718 (E_RNA) where: Base-Base interactions energy: -515.956 where: short stacking energy: -217.826 Base-Backbone interact. energy: -0.289 local terms energy: -228.965336 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -72.655 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -711.119517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.119517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.926531 (E_RNA) where: Base-Base interactions energy: -478.369 where: short stacking energy: -216.100 Base-Backbone interact. energy: -0.359 local terms energy: -234.198632 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -714.860591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.860591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.801117 (E_RNA) where: Base-Base interactions energy: -508.763 where: short stacking energy: -217.718 Base-Backbone interact. energy: -2.140 local terms energy: -205.898009 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -681.666861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.666861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.149601 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -180.968 Base-Backbone interact. energy: -0.079 local terms energy: -200.938674 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -651.374987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.374987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.556877 (E_RNA) where: Base-Base interactions energy: -457.132 where: short stacking energy: -195.440 Base-Backbone interact. energy: -0.385 local terms energy: -195.039326 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -627.730004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.730004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.630803 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -177.485 Base-Backbone interact. energy: -1.168 local terms energy: -182.770822 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -845.006819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.006819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.725000 (E_RNA) where: Base-Base interactions energy: -588.948 where: short stacking energy: -268.866 Base-Backbone interact. energy: -1.161 local terms energy: -256.616687 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -825.683977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.683977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.666591 (E_RNA) where: Base-Base interactions energy: -563.778 where: short stacking energy: -258.770 Base-Backbone interact. energy: -0.769 local terms energy: -263.120002 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -807.313393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.313393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.106793 (E_RNA) where: Base-Base interactions energy: -550.004 where: short stacking energy: -240.320 Base-Backbone interact. energy: -0.828 local terms energy: -257.274901 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -787.147427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.147427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.006075 (E_RNA) where: Base-Base interactions energy: -529.122 where: short stacking energy: -235.596 Base-Backbone interact. energy: -1.766 local terms energy: -258.118060 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -76.990 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -757.139327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.139327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.467917 (E_RNA) where: Base-Base interactions energy: -522.367 where: short stacking energy: -238.657 Base-Backbone interact. energy: -0.732 local terms energy: -235.368847 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -65.842 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -724.251310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.251310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.966492 (E_RNA) where: Base-Base interactions energy: -513.468 where: short stacking energy: -213.706 Base-Backbone interact. energy: -0.400 local terms energy: -211.099166 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -52.014 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -694.884645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.884645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.673574 (E_RNA) where: Base-Base interactions energy: -485.304 where: short stacking energy: -189.317 Base-Backbone interact. energy: 3.335 local terms energy: -213.705013 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -56.544 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -665.229010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.229010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.499574 (E_RNA) where: Base-Base interactions energy: -455.418 where: short stacking energy: -172.270 Base-Backbone interact. energy: 0.441 local terms energy: -210.522162 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -644.485051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.485051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.699865 (E_RNA) where: Base-Base interactions energy: -460.361 where: short stacking energy: -194.100 Base-Backbone interact. energy: -1.161 local terms energy: -184.177533 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -616.153476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.153476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.186123 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -186.480 Base-Backbone interact. energy: -1.509 local terms energy: -170.933675 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -822.589017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.589017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.655031 (E_RNA) where: Base-Base interactions energy: -550.513 where: short stacking energy: -247.201 Base-Backbone interact. energy: -0.779 local terms energy: -273.362810 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -822.506321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.506321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.736064 (E_RNA) where: Base-Base interactions energy: -574.442 where: short stacking energy: -250.323 Base-Backbone interact. energy: 0.550 local terms energy: -249.843690 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -70.837 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: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -798.120151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.120151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.624501 (E_RNA) where: Base-Base interactions energy: -555.221 where: short stacking energy: -234.635 Base-Backbone interact. energy: 1.806 local terms energy: -245.209659 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -776.510313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.510313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.902244 (E_RNA) where: Base-Base interactions energy: -524.181 where: short stacking energy: -244.217 Base-Backbone interact. energy: -0.083 local terms energy: -254.638276 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: 2.392 (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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -741.353157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.353157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.778055 (E_RNA) where: Base-Base interactions energy: -503.953 where: short stacking energy: -226.039 Base-Backbone interact. energy: -0.713 local terms energy: -238.112425 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -65.946 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -727.995263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.995263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.970840 (E_RNA) where: Base-Base interactions energy: -523.436 where: short stacking energy: -227.530 Base-Backbone interact. energy: 0.941 local terms energy: -207.475797 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -65.691 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -686.335169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.335169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.701536 (E_RNA) where: Base-Base interactions energy: -475.713 where: short stacking energy: -192.400 Base-Backbone interact. energy: 1.920 local terms energy: -214.908455 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -692.255318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.255318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.000217 (E_RNA) where: Base-Base interactions energy: -469.356 where: short stacking energy: -193.020 Base-Backbone interact. energy: -0.758 local terms energy: -223.885956 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 1.745 (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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -662.821733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.821733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.559233 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -181.337 Base-Backbone interact. energy: -0.790 local terms energy: -209.838257 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -622.044226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.044226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.167499 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.924 local terms energy: -179.544064 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -844.023837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.023837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.213236 (E_RNA) where: Base-Base interactions energy: -583.686 where: short stacking energy: -269.893 Base-Backbone interact. energy: -0.159 local terms energy: -261.368401 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -79.279 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -822.748174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.748174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.442906 (E_RNA) where: Base-Base interactions energy: -580.071 where: short stacking energy: -253.654 Base-Backbone interact. energy: -1.178 local terms energy: -243.193848 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -76.241 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: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -800.672590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.672590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.702334 (E_RNA) where: Base-Base interactions energy: -546.225 where: short stacking energy: -234.457 Base-Backbone interact. energy: 1.104 local terms energy: -256.581716 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -73.560 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -775.051719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.051719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.900648 (E_RNA) where: Base-Base interactions energy: -544.157 where: short stacking energy: -235.120 Base-Backbone interact. energy: 2.504 local terms energy: -235.247761 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -68.403 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -742.134052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.134052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.772256 (E_RNA) where: Base-Base interactions energy: -511.970 where: short stacking energy: -219.647 Base-Backbone interact. energy: 2.122 local terms energy: -233.923953 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -68.733 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: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -741.118791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.118791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.205857 (E_RNA) where: Base-Base interactions energy: -521.366 where: short stacking energy: -225.244 Base-Backbone interact. energy: -0.726 local terms energy: -221.114678 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -62.512 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -712.225414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.225414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.599241 (E_RNA) where: Base-Base interactions energy: -482.975 where: short stacking energy: -205.145 Base-Backbone interact. energy: 0.703 local terms energy: -233.326884 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -59.893 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -659.678701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.678701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.275905 (E_RNA) where: Base-Base interactions energy: -460.317 where: short stacking energy: -198.750 Base-Backbone interact. energy: 1.706 local terms energy: -202.664261 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -52.767 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: 333 Temperature: 1.300000 Total energy: -644.087283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.087283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.958544 (E_RNA) where: Base-Base interactions energy: -459.781 where: short stacking energy: -187.545 Base-Backbone interact. energy: -0.287 local terms energy: -186.890784 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.474 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: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -631.866874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.866874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.972909 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.259 local terms energy: -199.240030 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -831.073716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.073716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.278813 (E_RNA) where: Base-Base interactions energy: -562.979 where: short stacking energy: -249.136 Base-Backbone interact. energy: -0.160 local terms energy: -269.139290 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -832.675430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.675430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.109101 (E_RNA) where: Base-Base interactions energy: -580.730 where: short stacking energy: -247.904 Base-Backbone interact. energy: 0.934 local terms energy: -254.312883 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -793.624201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.624201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.659346 (E_RNA) where: Base-Base interactions energy: -555.918 where: short stacking energy: -242.442 Base-Backbone interact. energy: -0.369 local terms energy: -238.372577 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -776.766089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.766089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.570735 (E_RNA) where: Base-Base interactions energy: -517.975 where: short stacking energy: -229.503 Base-Backbone interact. energy: -0.184 local terms energy: -260.411426 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -73.052 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: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -742.365914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.365914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.963260 (E_RNA) where: Base-Base interactions energy: -523.192 where: short stacking energy: -214.618 Base-Backbone interact. energy: -0.738 local terms energy: -220.032718 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -55.508 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -723.719263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.719263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.883500 (E_RNA) where: Base-Base interactions energy: -499.644 where: short stacking energy: -211.495 Base-Backbone interact. energy: -0.499 local terms energy: -226.741027 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -63.554 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -694.254780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.254780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.742179 (E_RNA) where: Base-Base interactions energy: -476.396 where: short stacking energy: -199.425 Base-Backbone interact. energy: 0.663 local terms energy: -220.008889 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -694.991319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.991319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.039100 (E_RNA) where: Base-Base interactions energy: -479.793 where: short stacking energy: -214.745 Base-Backbone interact. energy: -0.384 local terms energy: -216.862717 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -68.486 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -637.809011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.809011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.529625 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -177.214 Base-Backbone interact. energy: 1.127 local terms energy: -216.516149 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -52.732 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -685.046479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.046479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.625661 (E_RNA) where: Base-Base interactions energy: -461.474 where: short stacking energy: -176.881 Base-Backbone interact. energy: -0.487 local terms energy: -225.665036 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -826.356142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.356142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.188622 (E_RNA) where: Base-Base interactions energy: -555.599 where: short stacking energy: -254.105 Base-Backbone interact. energy: -0.236 local terms energy: -272.354025 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -72.310 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -835.068540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.068540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.230520 (E_RNA) where: Base-Base interactions energy: -579.043 where: short stacking energy: -247.657 Base-Backbone interact. energy: -1.098 local terms energy: -256.090116 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -69.895 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -821.270397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.270397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.339455 (E_RNA) where: Base-Base interactions energy: -553.716 where: short stacking energy: -252.942 Base-Backbone interact. energy: -0.098 local terms energy: -268.525396 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -790.351266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.351266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.287943 (E_RNA) where: Base-Base interactions energy: -546.166 where: short stacking energy: -232.883 Base-Backbone interact. energy: -0.512 local terms energy: -245.609231 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -780.542627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.542627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.207754 (E_RNA) where: Base-Base interactions energy: -531.050 where: short stacking energy: -245.467 Base-Backbone interact. energy: -0.041 local terms energy: -251.117009 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -76.043 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -731.262831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.262831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.400265 (E_RNA) where: Base-Base interactions energy: -513.120 where: short stacking energy: -218.179 Base-Backbone interact. energy: 1.145 local terms energy: -223.425119 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -57.142 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -711.610512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.610512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.618339 (E_RNA) where: Base-Base interactions energy: -479.810 where: short stacking energy: -210.455 Base-Backbone interact. energy: -1.016 local terms energy: -233.792874 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -677.454768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.454768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.028985 (E_RNA) where: Base-Base interactions energy: -456.132 where: short stacking energy: -199.600 Base-Backbone interact. energy: -0.416 local terms energy: -225.480704 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -671.211508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.211508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.859201 (E_RNA) where: Base-Base interactions energy: -474.777 where: short stacking energy: -179.368 Base-Backbone interact. energy: -0.964 local terms energy: -196.118118 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.614 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -643.191016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.191016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.381167 (E_RNA) where: Base-Base interactions energy: -454.212 where: short stacking energy: -179.411 Base-Backbone interact. energy: 0.258 local terms energy: -193.427051 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -853.560394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.560394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.824099 (E_RNA) where: Base-Base interactions energy: -584.420 where: short stacking energy: -259.574 Base-Backbone interact. energy: -0.165 local terms energy: -271.238707 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -810.776987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.153690 (E_RNA) where: Base-Base interactions energy: -561.536 where: short stacking energy: -219.700 Base-Backbone interact. energy: -0.498 local terms energy: -249.120271 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -777.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.729827 (E_RNA) where: Base-Base interactions energy: -536.124 where: short stacking energy: -230.396 Base-Backbone interact. energy: -0.710 local terms energy: -242.895113 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -775.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.677923 (E_RNA) where: Base-Base interactions energy: -532.392 where: short stacking energy: -231.359 Base-Backbone interact. energy: -0.179 local terms energy: -244.106718 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -69.687 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -744.180133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.180133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.595468 (E_RNA) where: Base-Base interactions energy: -528.549 where: short stacking energy: -214.693 Base-Backbone interact. energy: 0.875 local terms energy: -218.921827 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -58.832 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -714.396441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.396441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.084914 (E_RNA) where: Base-Base interactions energy: -492.063 where: short stacking energy: -203.039 Base-Backbone interact. energy: -1.109 local terms energy: -222.913301 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -703.341331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.341331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.523464 (E_RNA) where: Base-Base interactions energy: -478.813 where: short stacking energy: -205.395 Base-Backbone interact. energy: -0.456 local terms energy: -226.254067 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -48.751 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -682.458130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.458130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.390192 (E_RNA) where: Base-Base interactions energy: -478.028 where: short stacking energy: -185.077 Base-Backbone interact. energy: -0.858 local terms energy: -208.504924 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -675.156828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.156828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.512141 (E_RNA) where: Base-Base interactions energy: -452.076 where: short stacking energy: -198.649 Base-Backbone interact. energy: 0.561 local terms energy: -225.997613 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -610.968674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.968674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835713 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -170.110 Base-Backbone interact. energy: 1.562 local terms energy: -194.248001 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -847.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.488393 (E_RNA) where: Base-Base interactions energy: -588.993 where: short stacking energy: -257.786 Base-Backbone interact. energy: -0.094 local terms energy: -260.401939 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -74.116 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -806.170248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.170248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.721821 (E_RNA) where: Base-Base interactions energy: -553.517 where: short stacking energy: -230.321 Base-Backbone interact. energy: -1.712 local terms energy: -252.493382 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -68.104 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -783.701747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.701747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.817518 (E_RNA) where: Base-Base interactions energy: -535.908 where: short stacking energy: -235.724 Base-Backbone interact. energy: -0.481 local terms energy: -248.428413 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -72.651 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -770.309465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.309465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.268045 (E_RNA) where: Base-Base interactions energy: -528.145 where: short stacking energy: -227.658 Base-Backbone interact. energy: -0.165 local terms energy: -242.958741 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -64.696 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -762.411372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.411372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.629853 (E_RNA) where: Base-Base interactions energy: -528.033 where: short stacking energy: -220.107 Base-Backbone interact. energy: 0.724 local terms energy: -237.320129 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -73.741 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -706.272818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.272818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.020878 (E_RNA) where: Base-Base interactions energy: -498.596 where: short stacking energy: -206.188 Base-Backbone interact. energy: 0.524 local terms energy: -212.948707 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -676.096402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.096402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.243534 (E_RNA) where: Base-Base interactions energy: -472.451 where: short stacking energy: -182.623 Base-Backbone interact. energy: -2.273 local terms energy: -205.519389 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -688.904734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.904734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.046241 (E_RNA) where: Base-Base interactions energy: -460.454 where: short stacking energy: -195.382 Base-Backbone interact. energy: -1.354 local terms energy: -230.238952 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -672.159072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.159072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.878147 (E_RNA) where: Base-Base interactions energy: -484.171 where: short stacking energy: -190.413 Base-Backbone interact. energy: -0.382 local terms energy: -191.325075 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -626.823549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.823549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.743592 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -175.578 Base-Backbone interact. energy: -0.143 local terms energy: -210.327431 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -52.120 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -809.434185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.434185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.495071 (E_RNA) where: Base-Base interactions energy: -566.696 where: short stacking energy: -239.379 Base-Backbone interact. energy: 0.427 local terms energy: -245.226241 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -69.878 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -816.776277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.776277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.249093 (E_RNA) where: Base-Base interactions energy: -544.104 where: short stacking energy: -252.544 Base-Backbone interact. energy: -0.096 local terms energy: -274.049536 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -789.109343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.059017 (E_RNA) where: Base-Base interactions energy: -538.840 where: short stacking energy: -227.305 Base-Backbone interact. energy: -0.885 local terms energy: -250.333700 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -766.209445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.209445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.014102 (E_RNA) where: Base-Base interactions energy: -520.837 where: short stacking energy: -226.834 Base-Backbone interact. energy: -0.272 local terms energy: -246.905444 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -71.597 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -765.463126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.463126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.289285 (E_RNA) where: Base-Base interactions energy: -523.347 where: short stacking energy: -233.056 Base-Backbone interact. energy: 0.421 local terms energy: -244.362552 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -686.560859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.560859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.962982 (E_RNA) where: Base-Base interactions energy: -468.358 where: short stacking energy: -176.473 Base-Backbone interact. energy: 0.491 local terms energy: -222.096638 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 3.402 (S_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: 338 Temperature: 1.200000 Total energy: -715.294602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.294602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.796893 (E_RNA) where: Base-Base interactions energy: -489.619 where: short stacking energy: -190.194 Base-Backbone interact. energy: -1.459 local terms energy: -224.718636 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -665.048063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.067972 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -190.299 Base-Backbone interact. energy: -0.305 local terms energy: -219.144872 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -629.086571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.086571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.606242 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -180.560 Base-Backbone interact. energy: 0.405 local terms energy: -186.584776 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -629.870085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.870085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.531275 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -176.656 Base-Backbone interact. energy: -1.572 local terms energy: -187.030327 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -801.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.267578 (E_RNA) where: Base-Base interactions energy: -547.399 where: short stacking energy: -239.724 Base-Backbone interact. energy: -0.453 local terms energy: -255.415413 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -819.204920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.204920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.512871 (E_RNA) where: Base-Base interactions energy: -558.877 where: short stacking energy: -239.791 Base-Backbone interact. energy: -0.531 local terms energy: -260.104774 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -71.793 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -793.348984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.348984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.893526 (E_RNA) where: Base-Base interactions energy: -543.746 where: short stacking energy: -224.935 Base-Backbone interact. energy: 0.999 local terms energy: -252.146831 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -68.516 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -777.952194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.952194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.583039 (E_RNA) where: Base-Base interactions energy: -524.500 where: short stacking energy: -243.496 Base-Backbone interact. energy: -0.016 local terms energy: -256.067274 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -74.744 Dist. restrs. and SS energy: 2.631 (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: 339 Temperature: 1.100000 Total energy: -775.680110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.680110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.460181 (E_RNA) where: Base-Base interactions energy: -533.285 where: short stacking energy: -240.408 Base-Backbone interact. energy: -0.352 local terms energy: -243.823368 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -70.895 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -734.247143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.247143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.175562 (E_RNA) where: Base-Base interactions energy: -492.356 where: short stacking energy: -208.811 Base-Backbone interact. energy: -1.047 local terms energy: -242.772866 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -66.832 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: 339 Temperature: 1.200000 Total energy: -697.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.889007 (E_RNA) where: Base-Base interactions energy: -491.628 where: short stacking energy: -208.618 Base-Backbone interact. energy: 1.423 local terms energy: -209.683919 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -664.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.300325 (E_RNA) where: Base-Base interactions energy: -467.337 where: short stacking energy: -184.450 Base-Backbone interact. energy: -1.060 local terms energy: -197.904039 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -52.226 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -655.111693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.111693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.320064 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -196.870 Base-Backbone interact. energy: 0.128 local terms energy: -212.622015 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -62.658 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -597.111142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899124 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.499 local terms energy: -180.350140 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -31.858 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -832.940650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.940650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.463332 (E_RNA) where: Base-Base interactions energy: -570.971 where: short stacking energy: -255.462 Base-Backbone interact. energy: -0.653 local terms energy: -261.839487 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -74.482 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -812.270237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.270237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.130016 (E_RNA) where: Base-Base interactions energy: -579.152 where: short stacking energy: -239.110 Base-Backbone interact. energy: -0.108 local terms energy: -234.869378 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 1.860 (S_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: 340 Temperature: 1.000000 Total energy: -823.816620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.816620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.073296 (E_RNA) where: Base-Base interactions energy: -554.594 where: short stacking energy: -243.961 Base-Backbone interact. energy: -0.118 local terms energy: -270.361728 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -746.990895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.990895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.879266 (E_RNA) where: Base-Base interactions energy: -502.104 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.284 local terms energy: -245.491191 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -63.664 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -787.601391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.601391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.294762 (E_RNA) where: Base-Base interactions energy: -545.616 where: short stacking energy: -223.439 Base-Backbone interact. energy: -0.353 local terms energy: -243.326190 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 1.693 (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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -754.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.966952 (E_RNA) where: Base-Base interactions energy: -525.185 where: short stacking energy: -230.239 Base-Backbone interact. energy: -0.169 local terms energy: -231.613315 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -676.295122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.295122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504344 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -194.400 Base-Backbone interact. energy: 1.870 local terms energy: -211.569484 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -48.370 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -678.672179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.672179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.655364 (E_RNA) where: Base-Base interactions energy: -464.350 where: short stacking energy: -195.667 Base-Backbone interact. energy: 0.033 local terms energy: -216.338212 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -631.865919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.865919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.278132 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.040 local terms energy: -203.163175 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -610.762882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.927552 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.683 local terms energy: -181.570301 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -834.730284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.730284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.157519 (E_RNA) where: Base-Base interactions energy: -576.187 where: short stacking energy: -246.936 Base-Backbone interact. energy: -0.771 local terms energy: -258.199191 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -67.536 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: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -814.568488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.568488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.145980 (E_RNA) where: Base-Base interactions energy: -560.363 where: short stacking energy: -243.733 Base-Backbone interact. energy: -0.409 local terms energy: -256.374099 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -814.111357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.111357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.086059 (E_RNA) where: Base-Base interactions energy: -550.047 where: short stacking energy: -232.420 Base-Backbone interact. energy: -0.771 local terms energy: -265.268423 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -783.853309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.853309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.090956 (E_RNA) where: Base-Base interactions energy: -558.621 where: short stacking energy: -232.796 Base-Backbone interact. energy: -0.526 local terms energy: -226.943817 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -738.826463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.826463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.206256 (E_RNA) where: Base-Base interactions energy: -509.775 where: short stacking energy: -221.146 Base-Backbone interact. energy: -0.374 local terms energy: -229.057513 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -717.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.398657 (E_RNA) where: Base-Base interactions energy: -509.369 where: short stacking energy: -197.479 Base-Backbone interact. energy: -0.672 local terms energy: -208.357171 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 1.167 (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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -725.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.696238 (E_RNA) where: Base-Base interactions energy: -501.095 where: short stacking energy: -209.051 Base-Backbone interact. energy: 2.751 local terms energy: -229.352481 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -656.443963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.443963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.173395 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -178.664 Base-Backbone interact. energy: -0.141 local terms energy: -216.555523 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.185 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -660.020468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.020468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.980754 (E_RNA) where: Base-Base interactions energy: -469.596 where: short stacking energy: -194.204 Base-Backbone interact. energy: 0.844 local terms energy: -193.228602 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -616.673940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.673940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.168920 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.340 local terms energy: -197.787759 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -833.019790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.019790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.259458 (E_RNA) where: Base-Base interactions energy: -564.470 where: short stacking energy: -250.386 Base-Backbone interact. energy: -0.252 local terms energy: -269.537220 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -79.380 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -809.733703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.733703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.114306 (E_RNA) where: Base-Base interactions energy: -560.794 where: short stacking energy: -239.772 Base-Backbone interact. energy: 0.087 local terms energy: -250.407734 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -794.867291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.867291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.373777 (E_RNA) where: Base-Base interactions energy: -538.939 where: short stacking energy: -241.685 Base-Backbone interact. energy: -0.300 local terms energy: -257.134748 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -68.777 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -781.551049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.551049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.931035 (E_RNA) where: Base-Base interactions energy: -538.229 where: short stacking energy: -230.297 Base-Backbone interact. energy: -1.260 local terms energy: -243.442024 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -726.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.285216 (E_RNA) where: Base-Base interactions energy: -504.072 where: short stacking energy: -211.937 Base-Backbone interact. energy: 1.130 local terms energy: -224.343181 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -714.916278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.916278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.769299 (E_RNA) where: Base-Base interactions energy: -486.747 where: short stacking energy: -218.444 Base-Backbone interact. energy: 0.078 local terms energy: -230.100183 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -718.569680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.569680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.065058 (E_RNA) where: Base-Base interactions energy: -502.010 where: short stacking energy: -200.983 Base-Backbone interact. energy: 0.089 local terms energy: -219.144896 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -647.100117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.100117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.445264 (E_RNA) where: Base-Base interactions energy: -455.123 where: short stacking energy: -195.207 Base-Backbone interact. energy: 1.417 local terms energy: -195.738724 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -641.320995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.109132 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -183.452 Base-Backbone interact. energy: -2.042 local terms energy: -195.088203 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -640.194025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.194025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.554427 (E_RNA) where: Base-Base interactions energy: -463.427 where: short stacking energy: -190.007 Base-Backbone interact. energy: -1.423 local terms energy: -177.704574 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -835.450024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.450024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.756321 (E_RNA) where: Base-Base interactions energy: -566.367 where: short stacking energy: -244.005 Base-Backbone interact. energy: 0.422 local terms energy: -270.810856 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -820.329983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.329983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.577534 (E_RNA) where: Base-Base interactions energy: -568.401 where: short stacking energy: -251.413 Base-Backbone interact. energy: 0.111 local terms energy: -253.287722 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -792.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.863030 (E_RNA) where: Base-Base interactions energy: -552.305 where: short stacking energy: -241.769 Base-Backbone interact. energy: -0.293 local terms energy: -241.265336 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: 1.383 (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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -759.414847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.414847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.000777 (E_RNA) where: Base-Base interactions energy: -528.924 where: short stacking energy: -200.299 Base-Backbone interact. energy: 0.703 local terms energy: -231.779147 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -59.392 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: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -734.330628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.330628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.749023 (E_RNA) where: Base-Base interactions energy: -524.464 where: short stacking energy: -241.926 Base-Backbone interact. energy: -0.308 local terms energy: -211.976713 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -715.991366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.991366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.165182 (E_RNA) where: Base-Base interactions energy: -499.738 where: short stacking energy: -206.592 Base-Backbone interact. energy: -0.754 local terms energy: -216.672730 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -694.976807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.976807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.500111 (E_RNA) where: Base-Base interactions energy: -492.896 where: short stacking energy: -209.868 Base-Backbone interact. energy: -1.533 local terms energy: -201.071398 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -655.518955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.518955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.036698 (E_RNA) where: Base-Base interactions energy: -459.723 where: short stacking energy: -201.256 Base-Backbone interact. energy: 1.591 local terms energy: -199.904721 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -662.292886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.292886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.597620 (E_RNA) where: Base-Base interactions energy: -464.757 where: short stacking energy: -187.229 Base-Backbone interact. energy: 0.036 local terms energy: -199.876689 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -634.211257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.211257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.946777 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -186.088 Base-Backbone interact. energy: -0.959 local terms energy: -200.157758 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -48.335 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -849.013382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.013382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.272417 (E_RNA) where: Base-Base interactions energy: -591.477 where: short stacking energy: -259.463 Base-Backbone interact. energy: -0.518 local terms energy: -259.277625 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -820.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.264590 (E_RNA) where: Base-Base interactions energy: -561.865 where: short stacking energy: -246.336 Base-Backbone interact. energy: -0.512 local terms energy: -259.887998 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -758.734389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.734389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.316474 (E_RNA) where: Base-Base interactions energy: -538.665 where: short stacking energy: -212.946 Base-Backbone interact. energy: -1.740 local terms energy: -218.911307 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -44.557 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: 344 Temperature: 1.050000 Total energy: -785.922301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.922301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.436985 (E_RNA) where: Base-Base interactions energy: -545.060 where: short stacking energy: -235.653 Base-Backbone interact. energy: -1.138 local terms energy: -242.239171 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -64.603 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -739.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.521798 (E_RNA) where: Base-Base interactions energy: -509.685 where: short stacking energy: -217.207 Base-Backbone interact. energy: -0.159 local terms energy: -230.677586 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -743.000542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.000542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.972317 (E_RNA) where: Base-Base interactions energy: -510.996 where: short stacking energy: -217.452 Base-Backbone interact. energy: 3.035 local terms energy: -236.011332 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -688.434979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.434979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.082240 (E_RNA) where: Base-Base interactions energy: -486.145 where: short stacking energy: -198.469 Base-Backbone interact. energy: -0.364 local terms energy: -203.573213 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -54.491 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -688.374161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.374161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.989285 (E_RNA) where: Base-Base interactions energy: -480.265 where: short stacking energy: -203.442 Base-Backbone interact. energy: -1.787 local terms energy: -208.937375 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 2.615 (S_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: 344 Temperature: 1.300000 Total energy: -666.082189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.082189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.249709 (E_RNA) where: Base-Base interactions energy: -470.354 where: short stacking energy: -204.563 Base-Backbone interact. energy: 4.332 local terms energy: -202.227302 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -55.678 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -617.796456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.796456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.613046 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -190.610 Base-Backbone interact. energy: -1.048 local terms energy: -188.394471 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -48.439 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -852.309433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.309433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.273331 (E_RNA) where: Base-Base interactions energy: -586.085 where: short stacking energy: -233.122 Base-Backbone interact. energy: -0.639 local terms energy: -267.549561 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -68.989 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -819.551776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.551776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.550888 (E_RNA) where: Base-Base interactions energy: -567.276 where: short stacking energy: -246.275 Base-Backbone interact. energy: 0.188 local terms energy: -254.462461 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -73.528 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -786.947627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.947627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.100721 (E_RNA) where: Base-Base interactions energy: -544.171 where: short stacking energy: -230.441 Base-Backbone interact. energy: -0.684 local terms energy: -243.246463 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -797.160759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.160759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.887461 (E_RNA) where: Base-Base interactions energy: -549.379 where: short stacking energy: -235.017 Base-Backbone interact. energy: -0.382 local terms energy: -249.127102 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -68.005 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -750.736677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.736677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.546323 (E_RNA) where: Base-Base interactions energy: -517.874 where: short stacking energy: -227.086 Base-Backbone interact. energy: -0.296 local terms energy: -233.376207 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -728.820114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.820114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.029737 (E_RNA) where: Base-Base interactions energy: -513.236 where: short stacking energy: -202.796 Base-Backbone interact. energy: -0.467 local terms energy: -215.326242 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -672.249557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.249557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082403 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -200.009 Base-Backbone interact. energy: 0.970 local terms energy: -227.617556 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -62.679 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -683.693875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.693875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.797238 (E_RNA) where: Base-Base interactions energy: -485.527 where: short stacking energy: -197.495 Base-Backbone interact. energy: -0.367 local terms energy: -198.902949 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -56.097 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -655.348880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.348880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.863859 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -193.807 Base-Backbone interact. energy: 0.692 local terms energy: -211.784689 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -63.191 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -614.967696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.967696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.862858 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -160.990 Base-Backbone interact. energy: 2.649 local terms energy: -193.864082 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -846.403997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.403997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.203756 (E_RNA) where: Base-Base interactions energy: -600.309 where: short stacking energy: -244.990 Base-Backbone interact. energy: -0.908 local terms energy: -246.987009 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -845.673660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.673660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.560617 (E_RNA) where: Base-Base interactions energy: -585.903 where: short stacking energy: -254.645 Base-Backbone interact. energy: -0.708 local terms energy: -260.949660 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -812.715855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.715855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.694902 (E_RNA) where: Base-Base interactions energy: -553.732 where: short stacking energy: -229.186 Base-Backbone interact. energy: -0.796 local terms energy: -260.166513 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -790.188133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.188133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.046787 (E_RNA) where: Base-Base interactions energy: -566.912 where: short stacking energy: -233.986 Base-Backbone interact. energy: 0.771 local terms energy: -224.906030 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -729.413234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.413234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.000464 (E_RNA) where: Base-Base interactions energy: -501.377 where: short stacking energy: -193.923 Base-Backbone interact. energy: -0.594 local terms energy: -228.028769 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -717.960365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.960365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.965701 (E_RNA) where: Base-Base interactions energy: -488.724 where: short stacking energy: -206.395 Base-Backbone interact. energy: 1.756 local terms energy: -233.998151 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -687.492500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.492500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.418392 (E_RNA) where: Base-Base interactions energy: -476.942 where: short stacking energy: -187.703 Base-Backbone interact. energy: -0.202 local terms energy: -211.274299 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -669.579689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.579689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.696558 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -197.381 Base-Backbone interact. energy: -0.939 local terms energy: -218.338249 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -650.740809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.740809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.498503 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.694 local terms energy: -205.393231 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -647.050893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.050893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.790319 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.099 local terms energy: -212.127540 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -53.592 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -845.697380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.697380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.992215 (E_RNA) where: Base-Base interactions energy: -578.585 where: short stacking energy: -241.185 Base-Backbone interact. energy: -0.373 local terms energy: -267.034303 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -840.649909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.649909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.191998 (E_RNA) where: Base-Base interactions energy: -586.676 where: short stacking energy: -253.248 Base-Backbone interact. energy: -1.359 local terms energy: -254.156883 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -81.429 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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -801.644433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.644433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.391553 (E_RNA) where: Base-Base interactions energy: -560.461 where: short stacking energy: -241.120 Base-Backbone interact. energy: -0.539 local terms energy: -241.390637 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -63.036 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -780.328266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.328266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.073491 (E_RNA) where: Base-Base interactions energy: -535.355 where: short stacking energy: -238.571 Base-Backbone interact. energy: -0.184 local terms energy: -246.534175 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 1.745 (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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -752.120005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.158201 (E_RNA) where: Base-Base interactions energy: -530.167 where: short stacking energy: -239.628 Base-Backbone interact. energy: 1.069 local terms energy: -225.060418 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -706.625416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.625416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.636851 (E_RNA) where: Base-Base interactions energy: -473.723 where: short stacking energy: -196.018 Base-Backbone interact. energy: -0.412 local terms energy: -234.502119 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -63.286 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: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -714.785701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.785701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.536018 (E_RNA) where: Base-Base interactions energy: -507.424 where: short stacking energy: -204.439 Base-Backbone interact. energy: -1.148 local terms energy: -206.964068 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -54.997 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -667.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.316838 (E_RNA) where: Base-Base interactions energy: -469.587 where: short stacking energy: -195.103 Base-Backbone interact. energy: 0.116 local terms energy: -198.845486 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -60.221 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -639.067972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.067972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.791442 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -174.145 Base-Backbone interact. energy: 1.677 local terms energy: -209.848910 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -646.102405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.102405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.237260 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -181.695 Base-Backbone interact. energy: -1.063 local terms energy: -203.398804 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -55.438 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -849.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.459344 (E_RNA) where: Base-Base interactions energy: -585.665 where: short stacking energy: -252.001 Base-Backbone interact. energy: -0.597 local terms energy: -265.198172 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: 1.585 (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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -836.271634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.271634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.989612 (E_RNA) where: Base-Base interactions energy: -569.460 where: short stacking energy: -250.406 Base-Backbone interact. energy: -0.536 local terms energy: -267.993899 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -801.578244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.578244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.809500 (E_RNA) where: Base-Base interactions energy: -553.376 where: short stacking energy: -233.729 Base-Backbone interact. energy: 0.168 local terms energy: -250.601494 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -789.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.752211 (E_RNA) where: Base-Base interactions energy: -553.023 where: short stacking energy: -240.203 Base-Backbone interact. energy: -0.589 local terms energy: -238.140652 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -732.981115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.981115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.558449 (E_RNA) where: Base-Base interactions energy: -510.590 where: short stacking energy: -206.099 Base-Backbone interact. energy: -0.332 local terms energy: -224.636845 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -712.294439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.294439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.469554 (E_RNA) where: Base-Base interactions energy: -473.394 where: short stacking energy: -196.013 Base-Backbone interact. energy: -0.573 local terms energy: -239.502769 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 1.175 (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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -738.246200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.246200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.665502 (E_RNA) where: Base-Base interactions energy: -508.668 where: short stacking energy: -225.523 Base-Backbone interact. energy: -0.719 local terms energy: -230.278047 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -68.132 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -656.565937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.366821 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -188.917 Base-Backbone interact. energy: 0.180 local terms energy: -210.379918 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -661.997794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.997794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.960665 (E_RNA) where: Base-Base interactions energy: -446.807 where: short stacking energy: -205.278 Base-Backbone interact. energy: -0.468 local terms energy: -217.685273 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 2.963 (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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -633.647447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.647447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.179169 (E_RNA) where: Base-Base interactions energy: -448.682 where: short stacking energy: -178.321 Base-Backbone interact. energy: -1.587 local terms energy: -183.910085 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -851.176882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.176882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.358107 (E_RNA) where: Base-Base interactions energy: -588.772 where: short stacking energy: -263.193 Base-Backbone interact. energy: -0.454 local terms energy: -264.132141 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -78.492 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -837.693859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.693859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.558615 (E_RNA) where: Base-Base interactions energy: -574.371 where: short stacking energy: -241.817 Base-Backbone interact. energy: -0.865 local terms energy: -264.321902 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -68.215 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -785.746400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.746400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.889794 (E_RNA) where: Base-Base interactions energy: -526.634 where: short stacking energy: -227.379 Base-Backbone interact. energy: -0.104 local terms energy: -260.151692 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -797.177753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.177753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.529612 (E_RNA) where: Base-Base interactions energy: -540.834 where: short stacking energy: -238.573 Base-Backbone interact. energy: -0.587 local terms energy: -257.108428 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -743.299694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.299694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.494649 (E_RNA) where: Base-Base interactions energy: -514.186 where: short stacking energy: -225.124 Base-Backbone interact. energy: -0.449 local terms energy: -230.859272 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -68.537 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -762.953875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.953875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.356796 (E_RNA) where: Base-Base interactions energy: -538.487 where: short stacking energy: -223.437 Base-Backbone interact. energy: -1.326 local terms energy: -223.543190 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -663.971016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.971016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.029323 (E_RNA) where: Base-Base interactions energy: -447.707 where: short stacking energy: -199.938 Base-Backbone interact. energy: -0.462 local terms energy: -217.860040 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -675.587160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.587160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.019486 (E_RNA) where: Base-Base interactions energy: -462.050 where: short stacking energy: -184.435 Base-Backbone interact. energy: -0.467 local terms energy: -214.502337 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -687.697127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.697127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.470013 (E_RNA) where: Base-Base interactions energy: -472.517 where: short stacking energy: -200.560 Base-Backbone interact. energy: -0.980 local terms energy: -214.973022 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -625.872943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.872943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.382925 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.932 local terms energy: -182.372379 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -43.310 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -841.265351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.265351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.658081 (E_RNA) where: Base-Base interactions energy: -581.112 where: short stacking energy: -249.734 Base-Backbone interact. energy: -0.681 local terms energy: -262.865298 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: 3.393 (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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -803.094957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.094957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.845595 (E_RNA) where: Base-Base interactions energy: -543.056 where: short stacking energy: -230.666 Base-Backbone interact. energy: -0.892 local terms energy: -261.897646 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -67.095 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -785.856147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.856147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.299629 (E_RNA) where: Base-Base interactions energy: -533.475 where: short stacking energy: -230.542 Base-Backbone interact. energy: -0.458 local terms energy: -253.367051 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -786.624467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.624467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.707050 (E_RNA) where: Base-Base interactions energy: -553.868 where: short stacking energy: -235.214 Base-Backbone interact. energy: 0.616 local terms energy: -235.455300 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -764.550435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.550435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.537228 (E_RNA) where: Base-Base interactions energy: -535.293 where: short stacking energy: -218.127 Base-Backbone interact. energy: -0.785 local terms energy: -230.459874 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -727.593505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.593505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.989892 (E_RNA) where: Base-Base interactions energy: -505.143 where: short stacking energy: -203.072 Base-Backbone interact. energy: -2.077 local terms energy: -223.769123 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 3.396 (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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -686.804786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.804786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.880330 (E_RNA) where: Base-Base interactions energy: -490.304 where: short stacking energy: -190.856 Base-Backbone interact. energy: -1.534 local terms energy: -200.042586 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -50.591 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -684.257033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.257033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.021902 (E_RNA) where: Base-Base interactions energy: -469.834 where: short stacking energy: -190.688 Base-Backbone interact. energy: 2.432 local terms energy: -217.620142 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -679.286700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.286700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.300146 (E_RNA) where: Base-Base interactions energy: -460.491 where: short stacking energy: -200.732 Base-Backbone interact. energy: -0.957 local terms energy: -220.851813 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -639.923937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.923937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.308738 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.145 local terms energy: -206.300199 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -42.639 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -838.057562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.016162 (E_RNA) where: Base-Base interactions energy: -594.688 where: short stacking energy: -252.562 Base-Backbone interact. energy: -0.235 local terms energy: -247.093233 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -76.995 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: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -818.279513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.279513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.176718 (E_RNA) where: Base-Base interactions energy: -562.603 where: short stacking energy: -239.911 Base-Backbone interact. energy: -0.220 local terms energy: -256.353481 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -796.502399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.502399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.979927 (E_RNA) where: Base-Base interactions energy: -553.121 where: short stacking energy: -235.558 Base-Backbone interact. energy: 1.459 local terms energy: -246.317960 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -63.822 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -773.844938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.844938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.959926 (E_RNA) where: Base-Base interactions energy: -540.404 where: short stacking energy: -217.013 Base-Backbone interact. energy: -0.461 local terms energy: -235.095007 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -749.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.351689 (E_RNA) where: Base-Base interactions energy: -513.782 where: short stacking energy: -213.461 Base-Backbone interact. energy: 1.748 local terms energy: -238.317900 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -58.623 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -722.728477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.728477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.102586 (E_RNA) where: Base-Base interactions energy: -497.335 where: short stacking energy: -217.466 Base-Backbone interact. energy: -1.425 local terms energy: -228.342952 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -699.774201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.774201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.793153 (E_RNA) where: Base-Base interactions energy: -477.310 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.264 local terms energy: -223.218287 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -680.093986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.093986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.386716 (E_RNA) where: Base-Base interactions energy: -470.009 where: short stacking energy: -201.253 Base-Backbone interact. energy: 0.069 local terms energy: -212.446406 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -651.207781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.207781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.358238 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -160.912 Base-Backbone interact. energy: -1.163 local terms energy: -208.183986 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -622.215405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.215405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.106288 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -189.955 Base-Backbone interact. energy: 0.310 local terms energy: -177.322880 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -869.770665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.770665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.332780 (E_RNA) where: Base-Base interactions energy: -606.126 where: short stacking energy: -269.308 Base-Backbone interact. energy: -0.384 local terms energy: -264.823144 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -79.383 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: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -816.007500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.007500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.320151 (E_RNA) where: Base-Base interactions energy: -570.083 where: short stacking energy: -242.942 Base-Backbone interact. energy: -1.296 local terms energy: -244.941115 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -805.225694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.225694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.084166 (E_RNA) where: Base-Base interactions energy: -547.356 where: short stacking energy: -239.866 Base-Backbone interact. energy: 0.004 local terms energy: -259.732954 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -71.304 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -790.099847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.099847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.224043 (E_RNA) where: Base-Base interactions energy: -555.364 where: short stacking energy: -225.478 Base-Backbone interact. energy: -1.180 local terms energy: -234.680331 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -707.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.601120 (E_RNA) where: Base-Base interactions energy: -474.081 where: short stacking energy: -201.568 Base-Backbone interact. energy: 2.771 local terms energy: -239.290867 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -729.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.585198 (E_RNA) where: Base-Base interactions energy: -506.802 where: short stacking energy: -199.433 Base-Backbone interact. energy: -0.369 local terms energy: -222.414103 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -707.947452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.076191 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -205.463 Base-Backbone interact. energy: -0.185 local terms energy: -218.289540 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -67.208 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -678.823836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.823836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.863736 (E_RNA) where: Base-Base interactions energy: -482.958 where: short stacking energy: -198.590 Base-Backbone interact. energy: 3.530 local terms energy: -201.435231 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -51.853 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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -672.645434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.645434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.256578 (E_RNA) where: Base-Base interactions energy: -462.399 where: short stacking energy: -198.167 Base-Backbone interact. energy: -1.318 local terms energy: -209.539509 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -605.481974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307598 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -173.829 Base-Backbone interact. energy: 0.760 local terms energy: -188.407237 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 1.826 (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: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -872.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.794548 (E_RNA) where: Base-Base interactions energy: -604.693 where: short stacking energy: -265.128 Base-Backbone interact. energy: -1.040 local terms energy: -268.061191 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -830.178805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.178805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.418945 (E_RNA) where: Base-Base interactions energy: -572.539 where: short stacking energy: -246.042 Base-Backbone interact. energy: 1.364 local terms energy: -261.243141 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 2.240 (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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -783.760962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.760962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.511952 (E_RNA) where: Base-Base interactions energy: -535.617 where: short stacking energy: -228.801 Base-Backbone interact. energy: 0.018 local terms energy: -248.912136 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -793.463332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.463332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.457023 (E_RNA) where: Base-Base interactions energy: -552.551 where: short stacking energy: -235.711 Base-Backbone interact. energy: -1.078 local terms energy: -242.827969 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: 2.994 (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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -728.124380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.124380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.867072 (E_RNA) where: Base-Base interactions energy: -506.872 where: short stacking energy: -209.599 Base-Backbone interact. energy: -0.533 local terms energy: -221.461877 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -722.797078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.797078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.180252 (E_RNA) where: Base-Base interactions energy: -497.844 where: short stacking energy: -209.340 Base-Backbone interact. energy: -0.105 local terms energy: -225.231331 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -709.722387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.722387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.256634 (E_RNA) where: Base-Base interactions energy: -493.893 where: short stacking energy: -206.593 Base-Backbone interact. energy: -0.411 local terms energy: -215.953079 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -53.188 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -663.122684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.122684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.267599 (E_RNA) where: Base-Base interactions energy: -463.956 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.543 local terms energy: -200.767713 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 2.145 (S_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: 353 Temperature: 1.300000 Total energy: -662.844591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.844591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.519707 (E_RNA) where: Base-Base interactions energy: -463.204 where: short stacking energy: -180.765 Base-Backbone interact. energy: 0.076 local terms energy: -200.391873 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -52.447 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -620.979608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.979608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.372383 (E_RNA) where: Base-Base interactions energy: -454.865 where: short stacking energy: -171.396 Base-Backbone interact. energy: -1.165 local terms energy: -165.342570 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -858.028565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.028565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.518229 (E_RNA) where: Base-Base interactions energy: -587.123 where: short stacking energy: -249.473 Base-Backbone interact. energy: -0.296 local terms energy: -272.099090 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -81.151 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -823.904983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.904983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.268106 (E_RNA) where: Base-Base interactions energy: -560.517 where: short stacking energy: -241.423 Base-Backbone interact. energy: -0.441 local terms energy: -263.310442 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -73.139 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -799.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.824897 (E_RNA) where: Base-Base interactions energy: -558.289 where: short stacking energy: -235.843 Base-Backbone interact. energy: -0.771 local terms energy: -242.765216 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -782.119401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.119401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.463856 (E_RNA) where: Base-Base interactions energy: -544.407 where: short stacking energy: -231.902 Base-Backbone interact. energy: 0.932 local terms energy: -239.988727 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -757.539234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.539234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.987845 (E_RNA) where: Base-Base interactions energy: -519.859 where: short stacking energy: -213.865 Base-Backbone interact. energy: -0.418 local terms energy: -237.711062 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -721.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.352296 (E_RNA) where: Base-Base interactions energy: -494.070 where: short stacking energy: -208.972 Base-Backbone interact. energy: -0.331 local terms energy: -228.952091 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -68.011 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -700.040259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.040259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.849331 (E_RNA) where: Base-Base interactions energy: -482.450 where: short stacking energy: -200.707 Base-Backbone interact. energy: 2.053 local terms energy: -220.452521 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -665.478747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.478747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.423877 (E_RNA) where: Base-Base interactions energy: -451.906 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.665 local terms energy: -213.853337 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.858 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -662.190574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.190574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.853232 (E_RNA) where: Base-Base interactions energy: -471.759 where: short stacking energy: -194.252 Base-Backbone interact. energy: -0.500 local terms energy: -190.594445 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -46.440 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -621.506436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.506436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.360992 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -175.317 Base-Backbone interact. energy: 1.158 local terms energy: -190.300307 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -863.506813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.506813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.957498 (E_RNA) where: Base-Base interactions energy: -589.518 where: short stacking energy: -259.185 Base-Backbone interact. energy: -1.171 local terms energy: -274.268932 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -83.182 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -827.431918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.431918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.267608 (E_RNA) where: Base-Base interactions energy: -582.125 where: short stacking energy: -261.905 Base-Backbone interact. energy: -0.574 local terms energy: -246.568397 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -72.120 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -788.467755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.467755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.681206 (E_RNA) where: Base-Base interactions energy: -539.183 where: short stacking energy: -242.984 Base-Backbone interact. energy: 0.082 local terms energy: -250.580451 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -71.393 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -740.812647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.812647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.332733 (E_RNA) where: Base-Base interactions energy: -496.783 where: short stacking energy: -204.587 Base-Backbone interact. energy: -0.131 local terms energy: -245.419412 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -61.012 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -749.398260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.398260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.068473 (E_RNA) where: Base-Base interactions energy: -509.815 where: short stacking energy: -231.071 Base-Backbone interact. energy: -0.762 local terms energy: -240.491536 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -75.572 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: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -720.700938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.700938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.175065 (E_RNA) where: Base-Base interactions energy: -508.784 where: short stacking energy: -212.472 Base-Backbone interact. energy: -0.063 local terms energy: -213.327576 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -716.080365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.524115 (E_RNA) where: Base-Base interactions energy: -480.375 where: short stacking energy: -205.260 Base-Backbone interact. energy: -0.280 local terms energy: -238.868845 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -70.246 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -699.772060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.772060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.570317 (E_RNA) where: Base-Base interactions energy: -462.736 where: short stacking energy: -179.885 Base-Backbone interact. energy: -1.801 local terms energy: -236.032845 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -648.530093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.530093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.349087 (E_RNA) where: Base-Base interactions energy: -454.725 where: short stacking energy: -192.319 Base-Backbone interact. energy: -0.188 local terms energy: -195.436653 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -619.661525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.661525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.336875 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.143 local terms energy: -183.064508 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -42.440 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -849.963000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.963000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.368738 (E_RNA) where: Base-Base interactions energy: -587.029 where: short stacking energy: -254.120 Base-Backbone interact. energy: -1.839 local terms energy: -262.500800 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -80.011 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -832.724018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.724018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.095986 (E_RNA) where: Base-Base interactions energy: -574.407 where: short stacking energy: -226.528 Base-Backbone interact. energy: 0.547 local terms energy: -260.235197 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -64.616 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -781.296959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.296959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.138610 (E_RNA) where: Base-Base interactions energy: -540.738 where: short stacking energy: -227.385 Base-Backbone interact. energy: -1.038 local terms energy: -241.362625 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -766.667699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.277243 (E_RNA) where: Base-Base interactions energy: -519.700 where: short stacking energy: -202.367 Base-Backbone interact. energy: -1.198 local terms energy: -246.379553 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -59.732 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: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -742.397532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.397532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.804578 (E_RNA) where: Base-Base interactions energy: -506.523 where: short stacking energy: -230.333 Base-Backbone interact. energy: -1.266 local terms energy: -235.016082 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -66.908 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -734.890931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.890931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.228493 (E_RNA) where: Base-Base interactions energy: -491.357 where: short stacking energy: -212.013 Base-Backbone interact. energy: -0.618 local terms energy: -244.253064 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -710.789039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.335578 (E_RNA) where: Base-Base interactions energy: -500.788 where: short stacking energy: -189.773 Base-Backbone interact. energy: -0.622 local terms energy: -209.925865 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -43.361 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -711.494008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.494008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.157208 (E_RNA) where: Base-Base interactions energy: -482.948 where: short stacking energy: -203.673 Base-Backbone interact. energy: -0.700 local terms energy: -228.509213 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -65.960 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -658.123899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.123899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.922148 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -176.076 Base-Backbone interact. energy: -0.843 local terms energy: -216.802060 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -608.477582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.758718 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -176.784 Base-Backbone interact. energy: 0.035 local terms energy: -198.764429 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -860.966614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.966614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.343926 (E_RNA) where: Base-Base interactions energy: -583.481 where: short stacking energy: -253.675 Base-Backbone interact. energy: -0.518 local terms energy: -278.344840 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -80.455 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -843.830360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.830360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.689001 (E_RNA) where: Base-Base interactions energy: -593.781 where: short stacking energy: -226.237 Base-Backbone interact. energy: -1.742 local terms energy: -250.166196 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -790.074921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.074921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.251547 (E_RNA) where: Base-Base interactions energy: -554.080 where: short stacking energy: -238.082 Base-Backbone interact. energy: 0.816 local terms energy: -238.987193 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -69.848 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -784.912735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.912735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.642700 (E_RNA) where: Base-Base interactions energy: -526.621 where: short stacking energy: -239.424 Base-Backbone interact. energy: -0.865 local terms energy: -258.156383 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -767.294300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.294300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.824224 (E_RNA) where: Base-Base interactions energy: -527.238 where: short stacking energy: -224.436 Base-Backbone interact. energy: 0.021 local terms energy: -240.607433 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -65.232 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -749.620618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.620618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.058340 (E_RNA) where: Base-Base interactions energy: -524.019 where: short stacking energy: -222.111 Base-Backbone interact. energy: -0.621 local terms energy: -226.418058 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -692.096570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.096570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.453455 (E_RNA) where: Base-Base interactions energy: -476.449 where: short stacking energy: -186.741 Base-Backbone interact. energy: 1.097 local terms energy: -219.101942 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -700.284677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.284677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.607842 (E_RNA) where: Base-Base interactions energy: -487.718 where: short stacking energy: -191.683 Base-Backbone interact. energy: -0.473 local terms energy: -215.417223 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -68.085 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -679.302012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.302012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.636156 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -198.633 Base-Backbone interact. energy: -0.354 local terms energy: -226.323178 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -610.508118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.189621 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.209 local terms energy: -181.512980 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -858.180878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.180878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.975308 (E_RNA) where: Base-Base interactions energy: -597.923 where: short stacking energy: -262.217 Base-Backbone interact. energy: 2.167 local terms energy: -263.218918 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -831.013115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.013115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.595612 (E_RNA) where: Base-Base interactions energy: -577.291 where: short stacking energy: -236.057 Base-Backbone interact. energy: -0.382 local terms energy: -253.922211 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -69.778 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -789.778535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.778535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.276879 (E_RNA) where: Base-Base interactions energy: -551.796 where: short stacking energy: -241.969 Base-Backbone interact. energy: -0.104 local terms energy: -238.375959 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -72.169 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -775.354732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.354732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.597046 (E_RNA) where: Base-Base interactions energy: -536.943 where: short stacking energy: -220.078 Base-Backbone interact. energy: 0.121 local terms energy: -240.775192 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -65.126 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -762.368105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.368105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.902607 (E_RNA) where: Base-Base interactions energy: -523.564 where: short stacking energy: -231.005 Base-Backbone interact. energy: -0.226 local terms energy: -239.112806 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -735.291368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.291368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.484639 (E_RNA) where: Base-Base interactions energy: -502.453 where: short stacking energy: -220.471 Base-Backbone interact. energy: -0.081 local terms energy: -234.949995 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -679.895973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.895973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.294988 (E_RNA) where: Base-Base interactions energy: -479.078 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.362 local terms energy: -202.854696 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -718.283009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.283009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.009851 (E_RNA) where: Base-Base interactions energy: -505.577 where: short stacking energy: -210.845 Base-Backbone interact. energy: 1.104 local terms energy: -215.537055 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -654.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.350457 (E_RNA) where: Base-Base interactions energy: -465.861 where: short stacking energy: -189.842 Base-Backbone interact. energy: 2.092 local terms energy: -192.581619 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -603.534735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.534735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358452 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -174.767 Base-Backbone interact. energy: -1.059 local terms energy: -181.048994 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -865.326169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.326169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.835729 (E_RNA) where: Base-Base interactions energy: -607.416 where: short stacking energy: -259.175 Base-Backbone interact. energy: -0.367 local terms energy: -259.052404 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -821.532108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.532108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.966994 (E_RNA) where: Base-Base interactions energy: -573.156 where: short stacking energy: -231.036 Base-Backbone interact. energy: -1.346 local terms energy: -248.465325 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -769.287123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.287123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.740108 (E_RNA) where: Base-Base interactions energy: -523.892 where: short stacking energy: -213.283 Base-Backbone interact. energy: -0.464 local terms energy: -247.383310 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -66.807 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -793.068972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.068972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.055551 (E_RNA) where: Base-Base interactions energy: -536.370 where: short stacking energy: -216.167 Base-Backbone interact. energy: -0.335 local terms energy: -258.350483 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -770.559431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.559431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.053553 (E_RNA) where: Base-Base interactions energy: -529.910 where: short stacking energy: -229.315 Base-Backbone interact. energy: -0.515 local terms energy: -240.628499 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -735.646743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.646743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.728375 (E_RNA) where: Base-Base interactions energy: -502.339 where: short stacking energy: -222.048 Base-Backbone interact. energy: -1.249 local terms energy: -234.140288 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -695.480809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.480809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.390353 (E_RNA) where: Base-Base interactions energy: -472.799 where: short stacking energy: -205.376 Base-Backbone interact. energy: 1.015 local terms energy: -225.606165 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -60.647 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -662.990103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.990103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.780382 (E_RNA) where: Base-Base interactions energy: -449.634 where: short stacking energy: -182.009 Base-Backbone interact. energy: -0.632 local terms energy: -216.514820 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -673.317977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.317977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.039184 (E_RNA) where: Base-Base interactions energy: -457.287 where: short stacking energy: -178.535 Base-Backbone interact. energy: 0.117 local terms energy: -217.868458 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -56.430 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -615.242279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.242279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.893471 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -175.968 Base-Backbone interact. energy: 0.134 local terms energy: -192.036110 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -843.386416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.386416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.775813 (E_RNA) where: Base-Base interactions energy: -574.399 where: short stacking energy: -259.340 Base-Backbone interact. energy: 0.416 local terms energy: -270.793105 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -75.230 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -820.470540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.470540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.738422 (E_RNA) where: Base-Base interactions energy: -556.449 where: short stacking energy: -250.000 Base-Backbone interact. energy: -0.402 local terms energy: -265.887528 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -72.695 Dist. restrs. and SS energy: 2.268 (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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -784.240142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.240142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.705100 (E_RNA) where: Base-Base interactions energy: -531.702 where: short stacking energy: -247.445 Base-Backbone interact. energy: -0.256 local terms energy: -253.747399 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -772.434831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.434831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.572697 (E_RNA) where: Base-Base interactions energy: -532.608 where: short stacking energy: -219.327 Base-Backbone interact. energy: -0.351 local terms energy: -241.613038 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -64.323 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -766.732755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.732755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.639309 (E_RNA) where: Base-Base interactions energy: -518.013 where: short stacking energy: -240.734 Base-Backbone interact. energy: -0.478 local terms energy: -251.148174 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 2.907 (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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -743.273239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.273239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.730677 (E_RNA) where: Base-Base interactions energy: -512.233 where: short stacking energy: -209.676 Base-Backbone interact. energy: 0.455 local terms energy: -232.952911 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -674.751309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.751309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.424352 (E_RNA) where: Base-Base interactions energy: -473.155 where: short stacking energy: -201.157 Base-Backbone interact. energy: 4.484 local terms energy: -208.752656 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -661.167010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.167010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.882785 (E_RNA) where: Base-Base interactions energy: -462.850 where: short stacking energy: -187.366 Base-Backbone interact. energy: -0.954 local terms energy: -201.078826 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -649.901216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.901216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.021316 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -199.561 Base-Backbone interact. energy: 1.807 local terms energy: -204.448680 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -625.487936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.487936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.280047 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.667 local terms energy: -193.888033 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -48.314 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -855.341282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.341282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.021418 (E_RNA) where: Base-Base interactions energy: -586.358 where: short stacking energy: -247.721 Base-Backbone interact. energy: -0.308 local terms energy: -270.354695 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -800.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.049022 (E_RNA) where: Base-Base interactions energy: -554.302 where: short stacking energy: -235.138 Base-Backbone interact. energy: -1.538 local terms energy: -247.209709 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -65.228 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: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -794.101352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.101352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.371327 (E_RNA) where: Base-Base interactions energy: -550.074 where: short stacking energy: -233.345 Base-Backbone interact. energy: 0.094 local terms energy: -245.390919 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -66.227 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -766.465246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.465246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.320166 (E_RNA) where: Base-Base interactions energy: -512.360 where: short stacking energy: -220.902 Base-Backbone interact. energy: -0.103 local terms energy: -255.857172 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -759.765358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.765358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.393289 (E_RNA) where: Base-Base interactions energy: -511.169 where: short stacking energy: -226.792 Base-Backbone interact. energy: -0.105 local terms energy: -250.118666 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -76.433 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -736.307774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.307774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.739412 (E_RNA) where: Base-Base interactions energy: -506.309 where: short stacking energy: -218.253 Base-Backbone interact. energy: -0.737 local terms energy: -229.693686 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -64.116 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -703.286066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.286066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.748541 (E_RNA) where: Base-Base interactions energy: -485.733 where: short stacking energy: -202.129 Base-Backbone interact. energy: -0.836 local terms energy: -218.179626 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -55.348 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -657.017501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.017501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.021430 (E_RNA) where: Base-Base interactions energy: -457.947 where: short stacking energy: -195.894 Base-Backbone interact. energy: -1.012 local terms energy: -199.062791 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.657 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -622.942114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.942114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.209550 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -174.505 Base-Backbone interact. energy: -1.482 local terms energy: -194.784077 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -651.286078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.286078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.263749 (E_RNA) where: Base-Base interactions energy: -456.046 where: short stacking energy: -176.388 Base-Backbone interact. energy: 0.371 local terms energy: -200.588565 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -858.834755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.834755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.688900 (E_RNA) where: Base-Base interactions energy: -598.353 where: short stacking energy: -270.503 Base-Backbone interact. energy: -0.262 local terms energy: -261.073761 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -815.077356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.077356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.498712 (E_RNA) where: Base-Base interactions energy: -564.086 where: short stacking energy: -233.190 Base-Backbone interact. energy: -1.256 local terms energy: -251.156480 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -797.820748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.820748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.151051 (E_RNA) where: Base-Base interactions energy: -565.064 where: short stacking energy: -235.041 Base-Backbone interact. energy: -0.704 local terms energy: -234.382888 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -777.373243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.373243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.732481 (E_RNA) where: Base-Base interactions energy: -521.988 where: short stacking energy: -212.126 Base-Backbone interact. energy: -0.084 local terms energy: -255.659997 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -765.420596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.420596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.464637 (E_RNA) where: Base-Base interactions energy: -542.811 where: short stacking energy: -231.457 Base-Backbone interact. energy: -0.368 local terms energy: -224.286165 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -66.837 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -738.389363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.389363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.754206 (E_RNA) where: Base-Base interactions energy: -524.331 where: short stacking energy: -224.994 Base-Backbone interact. energy: -0.155 local terms energy: -216.268481 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -73.232 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -702.826981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.826981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.810510 (E_RNA) where: Base-Base interactions energy: -503.310 where: short stacking energy: -207.364 Base-Backbone interact. energy: 3.858 local terms energy: -205.359102 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: 1.984 (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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -667.342383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.342383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.353485 (E_RNA) where: Base-Base interactions energy: -454.524 where: short stacking energy: -206.510 Base-Backbone interact. energy: -1.429 local terms energy: -214.400312 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -60.289 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -678.322125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.322125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.687313 (E_RNA) where: Base-Base interactions energy: -475.699 where: short stacking energy: -197.502 Base-Backbone interact. energy: -0.428 local terms energy: -203.560018 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 1.365 (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: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -595.954721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.150963 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -178.017 Base-Backbone interact. energy: 1.598 local terms energy: -196.746412 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -867.022229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.022229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.845462 (E_RNA) where: Base-Base interactions energy: -587.580 where: short stacking energy: -264.287 Base-Backbone interact. energy: -0.201 local terms energy: -281.064216 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 1.823 (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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -820.799515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.799515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.948545 (E_RNA) where: Base-Base interactions energy: -571.102 where: short stacking energy: -241.210 Base-Backbone interact. energy: -1.167 local terms energy: -249.679410 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -793.899620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.899620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.650117 (E_RNA) where: Base-Base interactions energy: -553.381 where: short stacking energy: -235.530 Base-Backbone interact. energy: -0.290 local terms energy: -241.979202 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -71.273 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -768.184924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.184924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.454694 (E_RNA) where: Base-Base interactions energy: -554.056 where: short stacking energy: -219.337 Base-Backbone interact. energy: -0.246 local terms energy: -216.153406 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -61.963 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: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -762.911966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.911966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.191077 (E_RNA) where: Base-Base interactions energy: -535.618 where: short stacking energy: -208.048 Base-Backbone interact. energy: -0.295 local terms energy: -229.278640 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -724.750106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.750106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.304157 (E_RNA) where: Base-Base interactions energy: -492.746 where: short stacking energy: -210.386 Base-Backbone interact. energy: -0.495 local terms energy: -234.062634 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -696.477521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.477521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.050803 (E_RNA) where: Base-Base interactions energy: -475.706 where: short stacking energy: -189.865 Base-Backbone interact. energy: -0.650 local terms energy: -221.694700 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -61.647 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -666.157331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.174724 (E_RNA) where: Base-Base interactions energy: -471.661 where: short stacking energy: -195.674 Base-Backbone interact. energy: 0.804 local terms energy: -198.317648 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -647.025539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.025539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.348152 (E_RNA) where: Base-Base interactions energy: -453.342 where: short stacking energy: -183.090 Base-Backbone interact. energy: -0.179 local terms energy: -193.826588 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -595.656470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809440 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -178.777 Base-Backbone interact. energy: -0.247 local terms energy: -188.977057 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -44.536 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -869.460434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.460434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.253994 (E_RNA) where: Base-Base interactions energy: -587.219 where: short stacking energy: -261.764 Base-Backbone interact. energy: -0.467 local terms energy: -283.568287 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -78.571 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -807.601819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.601819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.705787 (E_RNA) where: Base-Base interactions energy: -562.084 where: short stacking energy: -247.858 Base-Backbone interact. energy: 1.444 local terms energy: -248.066154 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -74.769 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -783.741032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.741032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.439385 (E_RNA) where: Base-Base interactions energy: -547.259 where: short stacking energy: -231.864 Base-Backbone interact. energy: -1.246 local terms energy: -236.933914 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -779.634492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.634492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.879967 (E_RNA) where: Base-Base interactions energy: -541.210 where: short stacking energy: -235.780 Base-Backbone interact. energy: -0.269 local terms energy: -240.400966 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -750.415720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.415720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.939203 (E_RNA) where: Base-Base interactions energy: -528.633 where: short stacking energy: -211.508 Base-Backbone interact. energy: -0.437 local terms energy: -222.869382 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -729.321038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.321038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.195204 (E_RNA) where: Base-Base interactions energy: -503.650 where: short stacking energy: -219.712 Base-Backbone interact. energy: 0.292 local terms energy: -227.837069 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -714.024814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.024814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.554859 (E_RNA) where: Base-Base interactions energy: -485.698 where: short stacking energy: -214.207 Base-Backbone interact. energy: -0.796 local terms energy: -231.059919 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -64.402 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -662.938441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.938441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.249347 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -178.316 Base-Backbone interact. energy: 0.557 local terms energy: -214.592296 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -639.709047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.709047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.674331 (E_RNA) where: Base-Base interactions energy: -454.930 where: short stacking energy: -180.943 Base-Backbone interact. energy: -0.674 local terms energy: -185.070292 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -653.073044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.073044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.682441 (E_RNA) where: Base-Base interactions energy: -465.504 where: short stacking energy: -205.331 Base-Backbone interact. energy: -0.622 local terms energy: -189.556448 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -63.813 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -846.730698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.730698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.140013 (E_RNA) where: Base-Base interactions energy: -589.465 where: short stacking energy: -258.212 Base-Backbone interact. energy: 0.135 local terms energy: -258.810138 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -794.145891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.145891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.986666 (E_RNA) where: Base-Base interactions energy: -547.480 where: short stacking energy: -235.664 Base-Backbone interact. energy: -2.171 local terms energy: -246.335792 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -71.081 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -789.967340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.967340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.837382 (E_RNA) where: Base-Base interactions energy: -540.148 where: short stacking energy: -238.093 Base-Backbone interact. energy: -1.442 local terms energy: -250.247667 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -776.777726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.777726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.086116 (E_RNA) where: Base-Base interactions energy: -539.057 where: short stacking energy: -215.463 Base-Backbone interact. energy: -0.105 local terms energy: -239.924086 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -733.836772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.836772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.835602 (E_RNA) where: Base-Base interactions energy: -512.604 where: short stacking energy: -212.044 Base-Backbone interact. energy: -0.953 local terms energy: -223.277803 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -724.418240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.418240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.743710 (E_RNA) where: Base-Base interactions energy: -507.252 where: short stacking energy: -209.756 Base-Backbone interact. energy: -1.999 local terms energy: -217.492355 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -696.013687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.013687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.262911 (E_RNA) where: Base-Base interactions energy: -474.052 where: short stacking energy: -198.229 Base-Backbone interact. energy: -0.544 local terms energy: -228.666722 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -677.523497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.523497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.416527 (E_RNA) where: Base-Base interactions energy: -473.453 where: short stacking energy: -188.222 Base-Backbone interact. energy: 0.451 local terms energy: -205.414155 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.419 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -626.659225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.659225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.751481 (E_RNA) where: Base-Base interactions energy: -460.573 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.435 local terms energy: -165.743541 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -638.940507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.940507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.161132 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.004 local terms energy: -195.609635 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -847.008208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.008208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.336800 (E_RNA) where: Base-Base interactions energy: -576.301 where: short stacking energy: -258.640 Base-Backbone interact. energy: -1.007 local terms energy: -271.029434 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -77.749 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -806.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.128478 (E_RNA) where: Base-Base interactions energy: -557.273 where: short stacking energy: -252.647 Base-Backbone interact. energy: -0.903 local terms energy: -248.952798 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -808.196016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.196016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.565728 (E_RNA) where: Base-Base interactions energy: -554.931 where: short stacking energy: -235.824 Base-Backbone interact. energy: -2.040 local terms energy: -252.594635 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -66.308 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: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -777.823691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.823691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.585404 (E_RNA) where: Base-Base interactions energy: -534.346 where: short stacking energy: -229.572 Base-Backbone interact. energy: -1.664 local terms energy: -243.575069 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 1.762 (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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -744.416929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.416929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.027963 (E_RNA) where: Base-Base interactions energy: -519.200 where: short stacking energy: -212.627 Base-Backbone interact. energy: -0.266 local terms energy: -226.561537 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -57.762 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -732.649697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.649697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.359229 (E_RNA) where: Base-Base interactions energy: -501.882 where: short stacking energy: -219.592 Base-Backbone interact. energy: -0.519 local terms energy: -232.958339 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -65.701 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -704.209895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.209895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.459034 (E_RNA) where: Base-Base interactions energy: -484.919 where: short stacking energy: -208.963 Base-Backbone interact. energy: -0.955 local terms energy: -221.585419 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 3.249 (S_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: 366 Temperature: 1.250000 Total energy: -701.670242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.670242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.971110 (E_RNA) where: Base-Base interactions energy: -476.367 where: short stacking energy: -194.351 Base-Backbone interact. energy: -0.031 local terms energy: -226.572730 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 1.301 (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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -624.486111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.486111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251723 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -164.675 Base-Backbone interact. energy: -1.011 local terms energy: -187.504352 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -621.690833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.690833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.170104 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -179.049 Base-Backbone interact. energy: 0.218 local terms energy: -202.743802 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -864.488531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.488531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.845986 (E_RNA) where: Base-Base interactions energy: -601.446 where: short stacking energy: -264.186 Base-Backbone interact. energy: 0.027 local terms energy: -263.426334 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -816.294927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.294927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.900829 (E_RNA) where: Base-Base interactions energy: -565.776 where: short stacking energy: -245.955 Base-Backbone interact. energy: -0.127 local terms energy: -251.998186 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -817.112804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.112804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.241198 (E_RNA) where: Base-Base interactions energy: -562.921 where: short stacking energy: -244.883 Base-Backbone interact. energy: -0.277 local terms energy: -254.042710 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -776.992341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.992341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.570590 (E_RNA) where: Base-Base interactions energy: -539.760 where: short stacking energy: -216.184 Base-Backbone interact. energy: -0.208 local terms energy: -238.602658 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -67.872 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -749.069624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.069624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.029773 (E_RNA) where: Base-Base interactions energy: -503.890 where: short stacking energy: -209.597 Base-Backbone interact. energy: -0.987 local terms energy: -246.152894 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -62.203 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -732.930950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.930950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.558643 (E_RNA) where: Base-Base interactions energy: -508.326 where: short stacking energy: -229.574 Base-Backbone interact. energy: -0.798 local terms energy: -225.435411 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -68.440 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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -717.039817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.039817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.658635 (E_RNA) where: Base-Base interactions energy: -491.882 where: short stacking energy: -218.845 Base-Backbone interact. energy: 0.301 local terms energy: -227.077748 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -728.227505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.227505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.656638 (E_RNA) where: Base-Base interactions energy: -509.767 where: short stacking energy: -210.900 Base-Backbone interact. energy: 1.856 local terms energy: -220.746206 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -632.571254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.571254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.235764 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.079 local terms energy: -191.355904 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -589.149449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.595916 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.607 local terms energy: -192.940571 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -41.001 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -849.592475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.592475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.191777 (E_RNA) where: Base-Base interactions energy: -580.452 where: short stacking energy: -253.983 Base-Backbone interact. energy: -0.120 local terms energy: -270.618843 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -797.775496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.775496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.598032 (E_RNA) where: Base-Base interactions energy: -552.444 where: short stacking energy: -260.294 Base-Backbone interact. energy: 0.386 local terms energy: -246.539985 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -794.562271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.562271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.827004 (E_RNA) where: Base-Base interactions energy: -546.630 where: short stacking energy: -225.374 Base-Backbone interact. energy: -2.596 local terms energy: -245.600793 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -747.421615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.421615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.498175 (E_RNA) where: Base-Base interactions energy: -524.175 where: short stacking energy: -218.602 Base-Backbone interact. energy: 0.181 local terms energy: -225.503421 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -59.004 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -747.887540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.887540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.830407 (E_RNA) where: Base-Base interactions energy: -514.220 where: short stacking energy: -229.316 Base-Backbone interact. energy: 2.165 local terms energy: -237.775246 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: 1.943 (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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -716.234084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.234084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.617884 (E_RNA) where: Base-Base interactions energy: -482.833 where: short stacking energy: -213.762 Base-Backbone interact. energy: -0.028 local terms energy: -235.756763 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -704.966247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.966247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.465465 (E_RNA) where: Base-Base interactions energy: -469.667 where: short stacking energy: -200.697 Base-Backbone interact. energy: -0.058 local terms energy: -235.740874 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -673.906242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.906242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.514865 (E_RNA) where: Base-Base interactions energy: -454.648 where: short stacking energy: -198.016 Base-Backbone interact. energy: -0.038 local terms energy: -220.829234 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -657.066261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.066261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.598789 (E_RNA) where: Base-Base interactions energy: -466.554 where: short stacking energy: -193.079 Base-Backbone interact. energy: -0.973 local terms energy: -190.072249 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -610.576885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.674300 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -187.665 Base-Backbone interact. energy: -0.923 local terms energy: -180.242347 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -852.679299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.679299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.712248 (E_RNA) where: Base-Base interactions energy: -583.899 where: short stacking energy: -254.600 Base-Backbone interact. energy: -0.329 local terms energy: -270.484990 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -79.340 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -803.661604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.661604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.301635 (E_RNA) where: Base-Base interactions energy: -551.713 where: short stacking energy: -249.235 Base-Backbone interact. energy: 1.847 local terms energy: -254.435223 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -74.079 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -791.859872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.859872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.511956 (E_RNA) where: Base-Base interactions energy: -539.311 where: short stacking energy: -228.582 Base-Backbone interact. energy: -0.210 local terms energy: -253.990570 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -757.230764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.230764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.922512 (E_RNA) where: Base-Base interactions energy: -523.894 where: short stacking energy: -223.711 Base-Backbone interact. energy: -0.246 local terms energy: -234.782430 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -741.978349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.978349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.396796 (E_RNA) where: Base-Base interactions energy: -516.531 where: short stacking energy: -224.323 Base-Backbone interact. energy: -0.524 local terms energy: -225.341967 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -737.833218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.833218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.662571 (E_RNA) where: Base-Base interactions energy: -512.756 where: short stacking energy: -207.732 Base-Backbone interact. energy: -0.183 local terms energy: -226.724198 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -60.109 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -694.515736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.515736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.290817 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -187.009 Base-Backbone interact. energy: -0.698 local terms energy: -205.951086 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.585 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -668.717179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.717179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.856103 (E_RNA) where: Base-Base interactions energy: -461.173 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.311 local terms energy: -208.371982 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -659.146679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.073622 (E_RNA) where: Base-Base interactions energy: -457.022 where: short stacking energy: -181.571 Base-Backbone interact. energy: 0.700 local terms energy: -203.750665 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -46.823 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -622.487035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.487035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.732532 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.339 local terms energy: -204.681334 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -829.545683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.545683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.455657 (E_RNA) where: Base-Base interactions energy: -576.714 where: short stacking energy: -244.630 Base-Backbone interact. energy: -1.266 local terms energy: -253.474721 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -827.262483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.262483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.915003 (E_RNA) where: Base-Base interactions energy: -574.430 where: short stacking energy: -261.385 Base-Backbone interact. energy: -0.173 local terms energy: -254.311512 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -765.407865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.407865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.835610 (E_RNA) where: Base-Base interactions energy: -526.629 where: short stacking energy: -219.195 Base-Backbone interact. energy: -0.156 local terms energy: -240.050784 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -773.150376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.150376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.621680 (E_RNA) where: Base-Base interactions energy: -524.851 where: short stacking energy: -228.248 Base-Backbone interact. energy: -0.349 local terms energy: -249.422149 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -745.405167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.405167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.749159 (E_RNA) where: Base-Base interactions energy: -530.781 where: short stacking energy: -216.714 Base-Backbone interact. energy: -0.733 local terms energy: -215.234487 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -728.187865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.187865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.300703 (E_RNA) where: Base-Base interactions energy: -488.894 where: short stacking energy: -207.883 Base-Backbone interact. energy: -0.258 local terms energy: -240.148693 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -724.619819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.619819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.468474 (E_RNA) where: Base-Base interactions energy: -493.006 where: short stacking energy: -202.987 Base-Backbone interact. energy: -0.805 local terms energy: -231.658033 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -660.612657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.612657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.027207 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -181.550 Base-Backbone interact. energy: -0.487 local terms energy: -212.480543 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -52.121 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -654.535230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.535230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.104029 (E_RNA) where: Base-Base interactions energy: -455.342 where: short stacking energy: -179.009 Base-Backbone interact. energy: -0.609 local terms energy: -199.152543 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -602.265469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070178 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -177.440 Base-Backbone interact. energy: -0.381 local terms energy: -180.697214 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 2.805 (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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -810.794789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.794789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.322728 (E_RNA) where: Base-Base interactions energy: -566.304 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.947 local terms energy: -245.071325 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -66.739 Dist. restrs. and SS energy: 1.528 (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: 371 Temperature: 0.950000 Total energy: -855.001524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.978834 (E_RNA) where: Base-Base interactions energy: -583.150 where: short stacking energy: -251.102 Base-Backbone interact. energy: -0.496 local terms energy: -272.333214 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -79.372 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -803.930609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.930609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.366056 (E_RNA) where: Base-Base interactions energy: -549.111 where: short stacking energy: -239.285 Base-Backbone interact. energy: -0.915 local terms energy: -255.340259 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -783.301344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.301344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.175849 (E_RNA) where: Base-Base interactions energy: -548.191 where: short stacking energy: -235.150 Base-Backbone interact. energy: -0.342 local terms energy: -235.642418 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -62.255 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -755.317692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.317692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.322403 (E_RNA) where: Base-Base interactions energy: -527.872 where: short stacking energy: -242.526 Base-Backbone interact. energy: 0.041 local terms energy: -229.491830 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -65.507 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -745.740992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.740992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.285048 (E_RNA) where: Base-Base interactions energy: -514.178 where: short stacking energy: -228.579 Base-Backbone interact. energy: -0.403 local terms energy: -231.703747 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -715.159102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.159102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.088415 (E_RNA) where: Base-Base interactions energy: -507.662 where: short stacking energy: -209.478 Base-Backbone interact. energy: 0.023 local terms energy: -209.449198 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -670.278073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.278073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.466410 (E_RNA) where: Base-Base interactions energy: -463.681 where: short stacking energy: -155.909 Base-Backbone interact. energy: 0.808 local terms energy: -207.592646 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -648.177263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.177263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.359768 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.949 local terms energy: -214.000796 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -605.967422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.967422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.401416 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.588 local terms energy: -190.757948 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -855.603167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.603167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.958695 (E_RNA) where: Base-Base interactions energy: -584.683 where: short stacking energy: -254.658 Base-Backbone interact. energy: -0.397 local terms energy: -271.878834 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -74.677 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -790.505943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.505943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.992687 (E_RNA) where: Base-Base interactions energy: -543.214 where: short stacking energy: -227.700 Base-Backbone interact. energy: -1.986 local terms energy: -246.792739 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -795.370346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.688491 (E_RNA) where: Base-Base interactions energy: -549.213 where: short stacking energy: -245.379 Base-Backbone interact. energy: -0.913 local terms energy: -246.563137 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -772.825792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.825792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.092600 (E_RNA) where: Base-Base interactions energy: -537.405 where: short stacking energy: -215.904 Base-Backbone interact. energy: -0.601 local terms energy: -236.085828 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -743.671978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.671978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.118923 (E_RNA) where: Base-Base interactions energy: -520.510 where: short stacking energy: -220.854 Base-Backbone interact. energy: 0.083 local terms energy: -223.691499 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -726.879779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.879779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.495296 (E_RNA) where: Base-Base interactions energy: -501.476 where: short stacking energy: -214.773 Base-Backbone interact. energy: -0.484 local terms energy: -227.535147 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -695.165839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.165839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.431052 (E_RNA) where: Base-Base interactions energy: -475.591 where: short stacking energy: -205.095 Base-Backbone interact. energy: 1.188 local terms energy: -222.028527 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -654.809900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.809900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.074304 (E_RNA) where: Base-Base interactions energy: -460.931 where: short stacking energy: -188.340 Base-Backbone interact. energy: -1.363 local terms energy: -193.780111 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -615.249827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.249827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.967370 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -181.822 Base-Backbone interact. energy: -1.011 local terms energy: -191.836674 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -46.365 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -673.652431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.652431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.066208 (E_RNA) where: Base-Base interactions energy: -461.843 where: short stacking energy: -193.855 Base-Backbone interact. energy: -1.163 local terms energy: -212.060582 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -840.405766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.405766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.390188 (E_RNA) where: Base-Base interactions energy: -570.586 where: short stacking energy: -256.009 Base-Backbone interact. energy: -0.464 local terms energy: -270.340399 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -80.138 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -818.288877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.288877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.659253 (E_RNA) where: Base-Base interactions energy: -575.077 where: short stacking energy: -245.999 Base-Backbone interact. energy: -1.540 local terms energy: -244.042344 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 2.370 (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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -803.755792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.755792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.063595 (E_RNA) where: Base-Base interactions energy: -543.000 where: short stacking energy: -254.611 Base-Backbone interact. energy: -0.491 local terms energy: -261.572891 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -782.186683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.186683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.923081 (E_RNA) where: Base-Base interactions energy: -530.302 where: short stacking energy: -217.675 Base-Backbone interact. energy: -0.577 local terms energy: -252.043780 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -68.382 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -756.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.226813 (E_RNA) where: Base-Base interactions energy: -509.145 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.891 local terms energy: -248.191413 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -728.730034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.730034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.082400 (E_RNA) where: Base-Base interactions energy: -499.848 where: short stacking energy: -219.403 Base-Backbone interact. energy: -0.222 local terms energy: -230.012866 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -701.117408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.117408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.064705 (E_RNA) where: Base-Base interactions energy: -487.186 where: short stacking energy: -201.969 Base-Backbone interact. energy: -0.114 local terms energy: -215.764394 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -660.525185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.525185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.317291 (E_RNA) where: Base-Base interactions energy: -470.289 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.093 local terms energy: -193.935175 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -41.193 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -604.226746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820834 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.229 local terms energy: -206.210233 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -45.112 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -670.581041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.581041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.775033 (E_RNA) where: Base-Base interactions energy: -466.223 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.494 local terms energy: -205.058138 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 1.194 (S_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: -834.406048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.406048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.067487 (E_RNA) where: Base-Base interactions energy: -570.930 where: short stacking energy: -248.661 Base-Backbone interact. energy: -0.099 local terms energy: -265.038594 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -811.616434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.616434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.382102 (E_RNA) where: Base-Base interactions energy: -559.815 where: short stacking energy: -263.708 Base-Backbone interact. energy: -0.950 local terms energy: -251.617045 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -787.095681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.095681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.383150 (E_RNA) where: Base-Base interactions energy: -548.191 where: short stacking energy: -234.102 Base-Backbone interact. energy: -0.189 local terms energy: -240.003124 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -756.973593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.973593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.579438 (E_RNA) where: Base-Base interactions energy: -511.364 where: short stacking energy: -228.292 Base-Backbone interact. energy: 0.349 local terms energy: -247.564386 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -747.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.889982 (E_RNA) where: Base-Base interactions energy: -511.716 where: short stacking energy: -225.881 Base-Backbone interact. energy: 0.262 local terms energy: -236.436274 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -729.168970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.168970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.807413 (E_RNA) where: Base-Base interactions energy: -494.793 where: short stacking energy: -212.645 Base-Backbone interact. energy: 0.083 local terms energy: -237.097271 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -65.677 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -712.676468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.676468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.188590 (E_RNA) where: Base-Base interactions energy: -483.132 where: short stacking energy: -201.383 Base-Backbone interact. energy: -0.998 local terms energy: -229.059137 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -651.887804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.887804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.101757 (E_RNA) where: Base-Base interactions energy: -451.741 where: short stacking energy: -175.767 Base-Backbone interact. energy: 0.110 local terms energy: -201.471489 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 1.214 (S_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: 374 Temperature: 1.300000 Total energy: -653.913186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.913186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.181625 (E_RNA) where: Base-Base interactions energy: -465.157 where: short stacking energy: -190.931 Base-Backbone interact. energy: 0.460 local terms energy: -191.484720 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -573.304500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397675 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -172.622 Base-Backbone interact. energy: 2.869 local terms energy: -196.185464 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -830.524063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.524063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.534712 (E_RNA) where: Base-Base interactions energy: -587.275 where: short stacking energy: -254.876 Base-Backbone interact. energy: -1.348 local terms energy: -242.912131 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 1.011 (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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -817.703709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.703709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.029525 (E_RNA) where: Base-Base interactions energy: -564.336 where: short stacking energy: -249.270 Base-Backbone interact. energy: -1.596 local terms energy: -253.097077 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -75.543 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -799.949527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.949527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.493778 (E_RNA) where: Base-Base interactions energy: -565.087 where: short stacking energy: -256.875 Base-Backbone interact. energy: -0.301 local terms energy: -235.105577 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -785.229506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.229506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.865809 (E_RNA) where: Base-Base interactions energy: -549.497 where: short stacking energy: -237.748 Base-Backbone interact. energy: -1.185 local terms energy: -235.184266 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -65.600 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -734.885330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.885330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.491390 (E_RNA) where: Base-Base interactions energy: -506.994 where: short stacking energy: -213.517 Base-Backbone interact. energy: 0.558 local terms energy: -229.055574 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -739.099559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.099559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.515912 (E_RNA) where: Base-Base interactions energy: -508.041 where: short stacking energy: -218.651 Base-Backbone interact. energy: -1.880 local terms energy: -230.594409 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -64.092 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -701.884040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.884040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.014654 (E_RNA) where: Base-Base interactions energy: -479.484 where: short stacking energy: -217.013 Base-Backbone interact. energy: -0.130 local terms energy: -223.401114 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -65.261 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -666.797039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.797039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.847996 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -202.986 Base-Backbone interact. energy: -0.264 local terms energy: -218.277655 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -51.823 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -647.599000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.599000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.509713 (E_RNA) where: Base-Base interactions energy: -454.517 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.153 local terms energy: -195.839928 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -600.544490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.231570 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -169.164 Base-Backbone interact. energy: 0.941 local terms energy: -171.088292 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 3.687 (S_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: 376 Temperature: 0.900000 Total energy: -828.426571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.426571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.538878 (E_RNA) where: Base-Base interactions energy: -576.304 where: short stacking energy: -246.672 Base-Backbone interact. energy: -1.300 local terms energy: -251.934260 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -65.735 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -804.490537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.490537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.183236 (E_RNA) where: Base-Base interactions energy: -532.793 where: short stacking energy: -239.790 Base-Backbone interact. energy: -1.551 local terms energy: -271.839589 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -75.090 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -807.644816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.644816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.190585 (E_RNA) where: Base-Base interactions energy: -556.679 where: short stacking energy: -243.896 Base-Backbone interact. energy: -0.236 local terms energy: -251.275592 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -771.964710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.964710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.774011 (E_RNA) where: Base-Base interactions energy: -542.112 where: short stacking energy: -223.785 Base-Backbone interact. energy: -1.273 local terms energy: -229.388947 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -760.543339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.543339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.919336 (E_RNA) where: Base-Base interactions energy: -529.527 where: short stacking energy: -230.291 Base-Backbone interact. energy: -0.027 local terms energy: -231.365166 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -749.176633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.176633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.081524 (E_RNA) where: Base-Base interactions energy: -531.327 where: short stacking energy: -222.508 Base-Backbone interact. energy: -0.397 local terms energy: -218.357366 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -684.098837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.098837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.641183 (E_RNA) where: Base-Base interactions energy: -478.260 where: short stacking energy: -189.999 Base-Backbone interact. energy: -1.175 local terms energy: -205.206477 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -654.745119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.322270 (E_RNA) where: Base-Base interactions energy: -452.688 where: short stacking energy: -197.873 Base-Backbone interact. energy: -0.815 local terms energy: -201.818939 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -624.510541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.510541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.697144 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -172.416 Base-Backbone interact. energy: -1.286 local terms energy: -184.667417 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -591.418452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462616 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -172.421 Base-Backbone interact. energy: 0.854 local terms energy: -166.730364 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -41.483 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -833.326405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.326405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.892842 (E_RNA) where: Base-Base interactions energy: -585.499 where: short stacking energy: -246.762 Base-Backbone interact. energy: -0.827 local terms energy: -247.566839 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -817.021978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.021978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.516122 (E_RNA) where: Base-Base interactions energy: -556.532 where: short stacking energy: -252.026 Base-Backbone interact. energy: -1.081 local terms energy: -260.903030 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -798.653765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.653765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.302331 (E_RNA) where: Base-Base interactions energy: -540.894 where: short stacking energy: -236.363 Base-Backbone interact. energy: -0.159 local terms energy: -258.249980 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -771.968919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.968919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.949675 (E_RNA) where: Base-Base interactions energy: -527.679 where: short stacking energy: -211.712 Base-Backbone interact. energy: -0.078 local terms energy: -246.192885 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -63.924 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -741.733525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.733525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.036645 (E_RNA) where: Base-Base interactions energy: -509.025 where: short stacking energy: -228.257 Base-Backbone interact. energy: -1.121 local terms energy: -232.890669 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -761.954730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.954730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.057278 (E_RNA) where: Base-Base interactions energy: -532.480 where: short stacking energy: -210.070 Base-Backbone interact. energy: -0.060 local terms energy: -230.517722 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -58.111 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -702.549503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.549503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.747401 (E_RNA) where: Base-Base interactions energy: -501.141 where: short stacking energy: -188.793 Base-Backbone interact. energy: 0.697 local terms energy: -203.303452 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 1.198 (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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -650.974593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.974593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.050736 (E_RNA) where: Base-Base interactions energy: -450.797 where: short stacking energy: -195.294 Base-Backbone interact. energy: 0.630 local terms energy: -201.883257 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -645.023729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.023729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.099269 (E_RNA) where: Base-Base interactions energy: -455.253 where: short stacking energy: -190.450 Base-Backbone interact. energy: -0.792 local terms energy: -191.054325 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -623.034839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.034839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.028687 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -172.540 Base-Backbone interact. energy: -1.824 local terms energy: -207.126301 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -834.362787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.362787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.075118 (E_RNA) where: Base-Base interactions energy: -582.509 where: short stacking energy: -238.000 Base-Backbone interact. energy: -0.670 local terms energy: -251.895676 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -799.806444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.806444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.981097 (E_RNA) where: Base-Base interactions energy: -550.470 where: short stacking energy: -234.144 Base-Backbone interact. energy: -0.635 local terms energy: -249.876437 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -782.778940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.778940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.490560 (E_RNA) where: Base-Base interactions energy: -532.197 where: short stacking energy: -233.115 Base-Backbone interact. energy: -0.665 local terms energy: -252.628805 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -773.169375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.169375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.634048 (E_RNA) where: Base-Base interactions energy: -528.823 where: short stacking energy: -229.698 Base-Backbone interact. energy: 0.431 local terms energy: -246.241252 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -766.197212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.197212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.566126 (E_RNA) where: Base-Base interactions energy: -543.438 where: short stacking energy: -193.810 Base-Backbone interact. energy: -0.207 local terms energy: -222.920936 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -46.561 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -725.843946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.843946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.143935 (E_RNA) where: Base-Base interactions energy: -514.843 where: short stacking energy: -215.116 Base-Backbone interact. energy: -0.768 local terms energy: -211.532874 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -58.629 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -705.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.992954 (E_RNA) where: Base-Base interactions energy: -495.291 where: short stacking energy: -214.473 Base-Backbone interact. energy: -1.128 local terms energy: -209.573749 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -669.097090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.097090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.835410 (E_RNA) where: Base-Base interactions energy: -482.335 where: short stacking energy: -192.365 Base-Backbone interact. energy: 2.284 local terms energy: -189.784955 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -668.020352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.020352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.531824 (E_RNA) where: Base-Base interactions energy: -465.412 where: short stacking energy: -188.440 Base-Backbone interact. energy: 1.220 local terms energy: -205.339557 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -639.044001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.044001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.654253 (E_RNA) where: Base-Base interactions energy: -463.474 where: short stacking energy: -179.730 Base-Backbone interact. energy: 0.295 local terms energy: -176.475196 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -53.810 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -840.992186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.992186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.060565 (E_RNA) where: Base-Base interactions energy: -577.990 where: short stacking energy: -244.016 Base-Backbone interact. energy: -0.348 local terms energy: -263.722548 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -73.295 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -809.404826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.404826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.357233 (E_RNA) where: Base-Base interactions energy: -563.652 where: short stacking energy: -250.228 Base-Backbone interact. energy: -0.165 local terms energy: -249.540043 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -75.577 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -793.283897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.283897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.205024 (E_RNA) where: Base-Base interactions energy: -534.038 where: short stacking energy: -239.627 Base-Backbone interact. energy: -1.171 local terms energy: -258.995932 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -775.271592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.271592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.290205 (E_RNA) where: Base-Base interactions energy: -529.541 where: short stacking energy: -222.282 Base-Backbone interact. energy: -1.167 local terms energy: -245.581985 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: 1.019 (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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -756.273965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.273965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.890905 (E_RNA) where: Base-Base interactions energy: -506.146 where: short stacking energy: -202.999 Base-Backbone interact. energy: -1.762 local terms energy: -249.982522 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -732.710114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.710114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.892052 (E_RNA) where: Base-Base interactions energy: -498.534 where: short stacking energy: -211.685 Base-Backbone interact. energy: 0.074 local terms energy: -237.431621 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -666.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.451550 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -188.416 Base-Backbone interact. energy: -0.340 local terms energy: -224.957239 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -55.258 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -675.474831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.474831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.189468 (E_RNA) where: Base-Base interactions energy: -465.552 where: short stacking energy: -182.477 Base-Backbone interact. energy: -0.133 local terms energy: -212.503957 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 2.715 (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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -651.911023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.911023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.086718 (E_RNA) where: Base-Base interactions energy: -450.684 where: short stacking energy: -170.350 Base-Backbone interact. energy: 1.919 local terms energy: -203.321498 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -625.559249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.559249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.044315 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.489 local terms energy: -187.889358 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 2.485 (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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -819.326265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.326265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.069767 (E_RNA) where: Base-Base interactions energy: -545.970 where: short stacking energy: -249.203 Base-Backbone interact. energy: -0.209 local terms energy: -274.890601 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -79.949 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -807.453811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.453811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.269976 (E_RNA) where: Base-Base interactions energy: -558.118 where: short stacking energy: -233.557 Base-Backbone interact. energy: -0.538 local terms energy: -249.613437 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -795.654009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.654009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.262820 (E_RNA) where: Base-Base interactions energy: -531.208 where: short stacking energy: -239.680 Base-Backbone interact. energy: -1.170 local terms energy: -263.884753 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -73.229 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -757.921045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.921045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.179256 (E_RNA) where: Base-Base interactions energy: -519.941 where: short stacking energy: -221.928 Base-Backbone interact. energy: 0.279 local terms energy: -239.517226 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 1.258 (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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -774.762150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.762150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.805837 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -230.092 Base-Backbone interact. energy: -1.034 local terms energy: -244.085017 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -62.672 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: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -736.524051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.524051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.243017 (E_RNA) where: Base-Base interactions energy: -520.226 where: short stacking energy: -238.529 Base-Backbone interact. energy: 0.247 local terms energy: -218.264048 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -686.168821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.168821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.801145 (E_RNA) where: Base-Base interactions energy: -472.248 where: short stacking energy: -197.407 Base-Backbone interact. energy: -1.109 local terms energy: -213.444136 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -59.437 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -670.147885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.891216 (E_RNA) where: Base-Base interactions energy: -457.700 where: short stacking energy: -190.100 Base-Backbone interact. energy: -0.278 local terms energy: -212.913861 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -646.635895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.635895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.914163 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -177.490 Base-Backbone interact. energy: -0.041 local terms energy: -206.267420 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -55.756 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: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -601.204320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311609 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -152.143 Base-Backbone interact. energy: -1.663 local terms energy: -174.624545 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -808.893849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.893849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.129703 (E_RNA) where: Base-Base interactions energy: -551.943 where: short stacking energy: -241.957 Base-Backbone interact. energy: -0.429 local terms energy: -257.758115 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -810.101842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.101842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.330984 (E_RNA) where: Base-Base interactions energy: -558.661 where: short stacking energy: -233.762 Base-Backbone interact. energy: -0.816 local terms energy: -252.853536 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -67.865 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -796.773832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.773832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.095742 (E_RNA) where: Base-Base interactions energy: -540.595 where: short stacking energy: -227.444 Base-Backbone interact. energy: -1.341 local terms energy: -255.159753 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -69.582 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -780.815899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.815899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.764996 (E_RNA) where: Base-Base interactions energy: -530.398 where: short stacking energy: -233.511 Base-Backbone interact. energy: -0.340 local terms energy: -252.026549 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -70.191 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -758.253820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.253820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.393024 (E_RNA) where: Base-Base interactions energy: -549.444 where: short stacking energy: -225.782 Base-Backbone interact. energy: -0.817 local terms energy: -210.132365 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -714.008872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.008872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.720339 (E_RNA) where: Base-Base interactions energy: -504.369 where: short stacking energy: -215.632 Base-Backbone interact. energy: -0.351 local terms energy: -211.000184 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -675.921909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.921909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.602547 (E_RNA) where: Base-Base interactions energy: -465.873 where: short stacking energy: -196.626 Base-Backbone interact. energy: 0.593 local terms energy: -211.322077 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -657.369444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.369444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.238344 (E_RNA) where: Base-Base interactions energy: -454.033 where: short stacking energy: -191.193 Base-Backbone interact. energy: -0.580 local terms energy: -203.625388 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.869 (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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -674.786195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.786195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.267645 (E_RNA) where: Base-Base interactions energy: -456.463 where: short stacking energy: -203.363 Base-Backbone interact. energy: -0.203 local terms energy: -219.601764 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -61.811 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -619.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.449037 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -173.496 Base-Backbone interact. energy: 1.039 local terms energy: -184.838982 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -809.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.566960 (E_RNA) where: Base-Base interactions energy: -553.743 where: short stacking energy: -235.921 Base-Backbone interact. energy: -0.442 local terms energy: -258.382392 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -820.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.653148 (E_RNA) where: Base-Base interactions energy: -567.731 where: short stacking energy: -246.451 Base-Backbone interact. energy: 0.541 local terms energy: -255.463078 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -70.694 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -803.290950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.290950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.974045 (E_RNA) where: Base-Base interactions energy: -556.161 where: short stacking energy: -234.210 Base-Backbone interact. energy: -1.146 local terms energy: -246.666645 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -755.096506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.096506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.552251 (E_RNA) where: Base-Base interactions energy: -525.658 where: short stacking energy: -221.825 Base-Backbone interact. energy: -1.150 local terms energy: -230.744361 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -743.908455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.908455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.822005 (E_RNA) where: Base-Base interactions energy: -507.589 where: short stacking energy: -209.469 Base-Backbone interact. energy: -0.484 local terms energy: -236.748393 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -756.641629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.641629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.714293 (E_RNA) where: Base-Base interactions energy: -523.216 where: short stacking energy: -216.388 Base-Backbone interact. energy: -0.512 local terms energy: -234.986056 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -679.145923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.145923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.047527 (E_RNA) where: Base-Base interactions energy: -471.027 where: short stacking energy: -206.739 Base-Backbone interact. energy: 0.290 local terms energy: -209.310275 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -680.668114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.668114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.121513 (E_RNA) where: Base-Base interactions energy: -454.618 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.585 local terms energy: -225.918764 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -637.628482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.628482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.141605 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -178.436 Base-Backbone interact. energy: 0.216 local terms energy: -195.189102 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -43.482 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -615.251288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.222564 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -171.041 Base-Backbone interact. energy: 2.454 local terms energy: -189.423366 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -816.664627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.664627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.547689 (E_RNA) where: Base-Base interactions energy: -562.882 where: short stacking energy: -239.629 Base-Backbone interact. energy: -1.966 local terms energy: -252.699917 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -66.860 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -820.163095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.163095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.088825 (E_RNA) where: Base-Base interactions energy: -566.512 where: short stacking energy: -250.942 Base-Backbone interact. energy: 0.362 local terms energy: -255.938590 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: 1.926 (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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -804.171865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.171865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.848922 (E_RNA) where: Base-Base interactions energy: -540.846 where: short stacking energy: -235.364 Base-Backbone interact. energy: -0.291 local terms energy: -263.711008 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -792.749585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.749585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.260654 (E_RNA) where: Base-Base interactions energy: -553.311 where: short stacking energy: -233.500 Base-Backbone interact. energy: 0.576 local terms energy: -241.525776 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -736.161719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.161719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.658258 (E_RNA) where: Base-Base interactions energy: -521.035 where: short stacking energy: -216.379 Base-Backbone interact. energy: 1.706 local terms energy: -219.329126 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -721.469549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.469549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.986047 (E_RNA) where: Base-Base interactions energy: -489.386 where: short stacking energy: -221.471 Base-Backbone interact. energy: -0.669 local terms energy: -232.931209 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 1.516 (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: 383 Temperature: 1.200000 Total energy: -681.866199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.866199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.891183 (E_RNA) where: Base-Base interactions energy: -461.882 where: short stacking energy: -199.121 Base-Backbone interact. energy: -0.706 local terms energy: -221.303463 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -54.362 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -677.749462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.749462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.208554 (E_RNA) where: Base-Base interactions energy: -463.722 where: short stacking energy: -188.405 Base-Backbone interact. energy: -1.178 local terms energy: -213.308914 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -660.697853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.697853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.393355 (E_RNA) where: Base-Base interactions energy: -452.689 where: short stacking energy: -198.468 Base-Backbone interact. energy: -1.904 local terms energy: -208.800778 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -638.693170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.693170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.704203 (E_RNA) where: Base-Base interactions energy: -452.873 where: short stacking energy: -187.609 Base-Backbone interact. energy: -0.552 local terms energy: -187.279285 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -54.005 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -829.951984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.951984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.571726 (E_RNA) where: Base-Base interactions energy: -563.581 where: short stacking energy: -237.836 Base-Backbone interact. energy: -0.381 local terms energy: -267.609938 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -799.049148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.049148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.896344 (E_RNA) where: Base-Base interactions energy: -549.011 where: short stacking energy: -230.632 Base-Backbone interact. energy: -1.271 local terms energy: -250.614663 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 1.847 (S_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: 384 Temperature: 1.000000 Total energy: -811.178567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.178567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.052642 (E_RNA) where: Base-Base interactions energy: -560.626 where: short stacking energy: -239.538 Base-Backbone interact. energy: -0.215 local terms energy: -251.211084 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -785.872946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.872946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.213514 (E_RNA) where: Base-Base interactions energy: -551.550 where: short stacking energy: -222.394 Base-Backbone interact. energy: -1.220 local terms energy: -233.444032 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -51.674 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -748.654569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.654569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.814176 (E_RNA) where: Base-Base interactions energy: -524.287 where: short stacking energy: -217.339 Base-Backbone interact. energy: -0.823 local terms energy: -225.704841 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -735.499989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.499989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.276375 (E_RNA) where: Base-Base interactions energy: -509.716 where: short stacking energy: -212.369 Base-Backbone interact. energy: -0.681 local terms energy: -226.879406 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -687.595820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.595820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.336211 (E_RNA) where: Base-Base interactions energy: -471.960 where: short stacking energy: -196.094 Base-Backbone interact. energy: -0.729 local terms energy: -216.646698 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -58.506 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -663.379739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.379739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.014312 (E_RNA) where: Base-Base interactions energy: -452.693 where: short stacking energy: -196.513 Base-Backbone interact. energy: -0.459 local terms energy: -211.861890 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -638.625442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.625442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.562424 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -181.626 Base-Backbone interact. energy: -0.759 local terms energy: -186.195704 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -634.646902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.646902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.841108 (E_RNA) where: Base-Base interactions energy: -454.649 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.429 local terms energy: -180.763681 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -825.846282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.846282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.571644 (E_RNA) where: Base-Base interactions energy: -566.213 where: short stacking energy: -243.820 Base-Backbone interact. energy: -0.195 local terms energy: -261.163896 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -805.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.452576 (E_RNA) where: Base-Base interactions energy: -552.826 where: short stacking energy: -221.579 Base-Backbone interact. energy: -1.107 local terms energy: -252.519524 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -805.832966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.832966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.683503 (E_RNA) where: Base-Base interactions energy: -562.297 where: short stacking energy: -231.630 Base-Backbone interact. energy: -2.063 local terms energy: -243.323320 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -779.454991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.454991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.379513 (E_RNA) where: Base-Base interactions energy: -530.913 where: short stacking energy: -218.507 Base-Backbone interact. energy: 0.771 local terms energy: -250.237401 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -738.049292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.049292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.436934 (E_RNA) where: Base-Base interactions energy: -520.645 where: short stacking energy: -211.757 Base-Backbone interact. energy: -0.145 local terms energy: -217.647343 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -713.622860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.622860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.217919 (E_RNA) where: Base-Base interactions energy: -493.418 where: short stacking energy: -212.452 Base-Backbone interact. energy: 2.195 local terms energy: -223.995475 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -705.000885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.000885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.980139 (E_RNA) where: Base-Base interactions energy: -489.652 where: short stacking energy: -199.702 Base-Backbone interact. energy: -0.381 local terms energy: -217.946901 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -57.077 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -675.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.614458 (E_RNA) where: Base-Base interactions energy: -462.930 where: short stacking energy: -182.322 Base-Backbone interact. energy: -1.184 local terms energy: -211.500395 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -655.908647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.908647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.669152 (E_RNA) where: Base-Base interactions energy: -462.592 where: short stacking energy: -171.574 Base-Backbone interact. energy: 3.999 local terms energy: -198.075845 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -629.453111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.453111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.481784 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -181.291 Base-Backbone interact. energy: 0.888 local terms energy: -183.564492 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 1.029 (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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -841.058610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.058610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.717207 (E_RNA) where: Base-Base interactions energy: -587.107 where: short stacking energy: -254.860 Base-Backbone interact. energy: 0.025 local terms energy: -255.635073 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -809.594736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.594736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.310052 (E_RNA) where: Base-Base interactions energy: -559.230 where: short stacking energy: -246.320 Base-Backbone interact. energy: -0.307 local terms energy: -251.772271 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -807.876261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.876261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.625444 (E_RNA) where: Base-Base interactions energy: -555.907 where: short stacking energy: -239.145 Base-Backbone interact. energy: -0.409 local terms energy: -252.309945 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -67.181 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -786.348013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.348013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.888477 (E_RNA) where: Base-Base interactions energy: -542.508 where: short stacking energy: -215.448 Base-Backbone interact. energy: -2.508 local terms energy: -241.873273 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -759.674064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.674064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.445616 (E_RNA) where: Base-Base interactions energy: -517.266 where: short stacking energy: -229.295 Base-Backbone interact. energy: -0.429 local terms energy: -243.750584 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -730.755884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.755884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.635438 (E_RNA) where: Base-Base interactions energy: -502.990 where: short stacking energy: -232.122 Base-Backbone interact. energy: -0.071 local terms energy: -230.573861 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -692.354322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.354322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.399569 (E_RNA) where: Base-Base interactions energy: -483.947 where: short stacking energy: -206.376 Base-Backbone interact. energy: -0.438 local terms energy: -210.015415 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -694.999927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.999927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.310058 (E_RNA) where: Base-Base interactions energy: -472.232 where: short stacking energy: -188.478 Base-Backbone interact. energy: -0.187 local terms energy: -228.891019 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -654.007159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.007159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.120750 (E_RNA) where: Base-Base interactions energy: -450.612 where: short stacking energy: -179.203 Base-Backbone interact. energy: -3.006 local terms energy: -201.503331 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -642.823071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.823071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.558470 (E_RNA) where: Base-Base interactions energy: -456.804 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.509 local terms energy: -186.244755 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -834.807745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.807745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.907180 (E_RNA) where: Base-Base interactions energy: -587.180 where: short stacking energy: -238.304 Base-Backbone interact. energy: -0.113 local terms energy: -248.613913 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -66.225 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -820.620700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.620700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.307874 (E_RNA) where: Base-Base interactions energy: -577.007 where: short stacking energy: -241.358 Base-Backbone interact. energy: -1.547 local terms energy: -243.753962 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -62.904 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: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -792.270680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.270680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.021620 (E_RNA) where: Base-Base interactions energy: -539.603 where: short stacking energy: -227.898 Base-Backbone interact. energy: -0.042 local terms energy: -254.376574 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -71.234 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: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -770.126594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.126594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.742690 (E_RNA) where: Base-Base interactions energy: -511.674 where: short stacking energy: -233.815 Base-Backbone interact. energy: -0.205 local terms energy: -261.863206 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -78.927 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -751.827634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.827634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.627846 (E_RNA) where: Base-Base interactions energy: -532.035 where: short stacking energy: -228.689 Base-Backbone interact. energy: -0.336 local terms energy: -220.256823 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -60.814 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -712.724525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.724525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.691831 (E_RNA) where: Base-Base interactions energy: -477.932 where: short stacking energy: -221.190 Base-Backbone interact. energy: -1.088 local terms energy: -235.670977 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -67.575 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -700.811212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.811212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.701295 (E_RNA) where: Base-Base interactions energy: -480.091 where: short stacking energy: -217.402 Base-Backbone interact. energy: -1.333 local terms energy: -221.277366 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -675.212125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.212125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.894875 (E_RNA) where: Base-Base interactions energy: -459.508 where: short stacking energy: -185.669 Base-Backbone interact. energy: -1.675 local terms energy: -217.711803 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -651.338120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.338120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.701662 (E_RNA) where: Base-Base interactions energy: -460.335 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.372 local terms energy: -191.995380 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -628.196543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.196543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.290878 (E_RNA) where: Base-Base interactions energy: -454.929 where: short stacking energy: -173.944 Base-Backbone interact. energy: 0.116 local terms energy: -175.477723 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -851.776669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.776669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.976243 (E_RNA) where: Base-Base interactions energy: -596.359 where: short stacking energy: -257.510 Base-Backbone interact. energy: -0.124 local terms energy: -256.493243 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -70.190 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -812.260587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.260587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.852236 (E_RNA) where: Base-Base interactions energy: -570.825 where: short stacking energy: -243.791 Base-Backbone interact. energy: -0.094 local terms energy: -242.933926 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -798.305162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.305162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.126655 (E_RNA) where: Base-Base interactions energy: -546.575 where: short stacking energy: -257.521 Base-Backbone interact. energy: -0.218 local terms energy: -253.333580 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -795.313195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.313195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.194838 (E_RNA) where: Base-Base interactions energy: -540.473 where: short stacking energy: -243.644 Base-Backbone interact. energy: -0.980 local terms energy: -255.742161 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -760.554901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.554901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.298508 (E_RNA) where: Base-Base interactions energy: -523.074 where: short stacking energy: -215.007 Base-Backbone interact. energy: -1.015 local terms energy: -237.209969 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -67.930 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -725.138985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.138985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.787885 (E_RNA) where: Base-Base interactions energy: -493.739 where: short stacking energy: -214.209 Base-Backbone interact. energy: -0.441 local terms energy: -232.607803 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -706.619530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.619530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.282998 (E_RNA) where: Base-Base interactions energy: -494.913 where: short stacking energy: -214.433 Base-Backbone interact. energy: -0.643 local terms energy: -212.727006 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 1.663 (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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -684.894984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.894984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.545109 (E_RNA) where: Base-Base interactions energy: -479.735 where: short stacking energy: -217.993 Base-Backbone interact. energy: -0.081 local terms energy: -205.729983 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -642.765368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.765368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.121664 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -183.173 Base-Backbone interact. energy: -0.240 local terms energy: -193.638161 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -52.826 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -622.180990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.927742 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -173.666 Base-Backbone interact. energy: -1.263 local terms energy: -188.351983 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -848.745805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.745805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.469747 (E_RNA) where: Base-Base interactions energy: -601.217 where: short stacking energy: -251.418 Base-Backbone interact. energy: -0.436 local terms energy: -248.816564 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -65.349 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -820.518829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.518829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.899934 (E_RNA) where: Base-Base interactions energy: -567.807 where: short stacking energy: -235.127 Base-Backbone interact. energy: -0.620 local terms energy: -253.473202 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -830.335995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.335995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.599726 (E_RNA) where: Base-Base interactions energy: -587.593 where: short stacking energy: -247.833 Base-Backbone interact. energy: 1.224 local terms energy: -244.231226 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -767.938619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.938619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.949944 (E_RNA) where: Base-Base interactions energy: -543.844 where: short stacking energy: -237.764 Base-Backbone interact. energy: -0.211 local terms energy: -224.895346 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: 1.011 (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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -767.285072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.285072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.788606 (E_RNA) where: Base-Base interactions energy: -511.383 where: short stacking energy: -219.175 Base-Backbone interact. energy: -0.877 local terms energy: -256.528014 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -74.256 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -725.927712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.927712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.348795 (E_RNA) where: Base-Base interactions energy: -521.051 where: short stacking energy: -215.965 Base-Backbone interact. energy: -0.534 local terms energy: -205.764380 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -726.238286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.238286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.676955 (E_RNA) where: Base-Base interactions energy: -503.697 where: short stacking energy: -222.736 Base-Backbone interact. energy: 1.247 local terms energy: -225.226828 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -61.691 Dist. restrs. and SS energy: 1.439 (S_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: 389 Temperature: 1.250000 Total energy: -685.688034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.688034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.869933 (E_RNA) where: Base-Base interactions energy: -466.456 where: short stacking energy: -199.037 Base-Backbone interact. energy: 0.200 local terms energy: -220.613934 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -620.844353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.844353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.826423 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.354 local terms energy: -182.990817 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -671.884149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.884149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.470985 (E_RNA) where: Base-Base interactions energy: -455.334 where: short stacking energy: -190.057 Base-Backbone interact. energy: -0.327 local terms energy: -217.809556 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -820.451988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.451988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.251141 (E_RNA) where: Base-Base interactions energy: -575.149 where: short stacking energy: -232.961 Base-Backbone interact. energy: -0.738 local terms energy: -246.363929 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -60.341 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -793.514395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.514395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.790193 (E_RNA) where: Base-Base interactions energy: -555.041 where: short stacking energy: -218.458 Base-Backbone interact. energy: 0.766 local terms energy: -240.516126 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -62.240 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -802.101955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.101955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.607723 (E_RNA) where: Base-Base interactions energy: -551.455 where: short stacking energy: -226.126 Base-Backbone interact. energy: -0.706 local terms energy: -250.446776 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -780.958792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.958792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.055271 (E_RNA) where: Base-Base interactions energy: -556.819 where: short stacking energy: -254.567 Base-Backbone interact. energy: -0.075 local terms energy: -225.162045 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -73.171 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -745.995196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.995196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.367606 (E_RNA) where: Base-Base interactions energy: -500.857 where: short stacking energy: -214.587 Base-Backbone interact. energy: -0.416 local terms energy: -245.095294 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -65.790 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -699.874470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.874470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.103893 (E_RNA) where: Base-Base interactions energy: -490.288 where: short stacking energy: -201.338 Base-Backbone interact. energy: 1.190 local terms energy: -213.005625 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -51.212 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -720.410324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.410324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.503915 (E_RNA) where: Base-Base interactions energy: -505.246 where: short stacking energy: -200.043 Base-Backbone interact. energy: 0.184 local terms energy: -217.441807 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -686.929365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.929365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.649785 (E_RNA) where: Base-Base interactions energy: -481.248 where: short stacking energy: -208.404 Base-Backbone interact. energy: -0.215 local terms energy: -209.187139 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -660.589523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.589523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.437798 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -187.991 Base-Backbone interact. energy: -0.153 local terms energy: -203.160387 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -50.317 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -618.653300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.705479 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.484 local terms energy: -181.438059 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.628 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -832.076890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.076890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.027760 (E_RNA) where: Base-Base interactions energy: -570.966 where: short stacking energy: -249.066 Base-Backbone interact. energy: -1.204 local terms energy: -261.857367 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -809.367708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.367708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.978867 (E_RNA) where: Base-Base interactions energy: -561.080 where: short stacking energy: -228.753 Base-Backbone interact. energy: -1.010 local terms energy: -248.888729 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -67.591 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -794.396284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.396284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.225439 (E_RNA) where: Base-Base interactions energy: -542.287 where: short stacking energy: -243.100 Base-Backbone interact. energy: -0.394 local terms energy: -253.544476 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -69.660 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -785.893597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.893597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.970962 (E_RNA) where: Base-Base interactions energy: -537.660 where: short stacking energy: -244.830 Base-Backbone interact. energy: -0.061 local terms energy: -249.250280 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -73.431 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -751.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.228979 (E_RNA) where: Base-Base interactions energy: -519.822 where: short stacking energy: -247.354 Base-Backbone interact. energy: -0.021 local terms energy: -232.385932 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -65.472 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -711.686699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.686699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.455404 (E_RNA) where: Base-Base interactions energy: -490.671 where: short stacking energy: -216.848 Base-Backbone interact. energy: 0.185 local terms energy: -222.969552 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -720.367988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.367988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.760375 (E_RNA) where: Base-Base interactions energy: -510.498 where: short stacking energy: -201.261 Base-Backbone interact. energy: -0.671 local terms energy: -210.591225 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -52.237 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -677.074023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.074023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.730332 (E_RNA) where: Base-Base interactions energy: -460.156 where: short stacking energy: -202.386 Base-Backbone interact. energy: -0.250 local terms energy: -219.324507 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -665.735686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.321020 (E_RNA) where: Base-Base interactions energy: -469.200 where: short stacking energy: -189.583 Base-Backbone interact. energy: -0.425 local terms energy: -197.695330 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -605.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.746092 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -168.518 Base-Backbone interact. energy: -2.045 local terms energy: -190.667157 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -810.460916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.460916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.399842 (E_RNA) where: Base-Base interactions energy: -543.891 where: short stacking energy: -228.991 Base-Backbone interact. energy: -1.269 local terms energy: -267.240315 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: 1.939 (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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -826.544678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.544678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.524591 (E_RNA) where: Base-Base interactions energy: -582.729 where: short stacking energy: -245.891 Base-Backbone interact. energy: 0.562 local terms energy: -246.357418 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -758.057405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.057405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.297938 (E_RNA) where: Base-Base interactions energy: -516.544 where: short stacking energy: -215.133 Base-Backbone interact. energy: -0.909 local terms energy: -240.844791 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -766.349405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.154347 (E_RNA) where: Base-Base interactions energy: -522.942 where: short stacking energy: -218.152 Base-Backbone interact. energy: 1.455 local terms energy: -245.666871 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -64.651 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -756.476060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.476060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.012397 (E_RNA) where: Base-Base interactions energy: -533.212 where: short stacking energy: -218.716 Base-Backbone interact. energy: 1.642 local terms energy: -227.443076 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -728.984879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.984879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.260816 (E_RNA) where: Base-Base interactions energy: -502.684 where: short stacking energy: -204.827 Base-Backbone interact. energy: -0.977 local terms energy: -225.599328 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -693.426970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.426970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.415345 (E_RNA) where: Base-Base interactions energy: -484.945 where: short stacking energy: -199.758 Base-Backbone interact. energy: -0.471 local terms energy: -210.999230 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -57.784 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -677.421128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.421128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.921032 (E_RNA) where: Base-Base interactions energy: -455.438 where: short stacking energy: -194.296 Base-Backbone interact. energy: -0.583 local terms energy: -223.900249 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -641.334986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.334986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.738283 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.267 local terms energy: -199.407812 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -633.468676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.468676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.140788 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.516 local terms energy: -193.421658 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -823.542198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.542198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.390340 (E_RNA) where: Base-Base interactions energy: -561.369 where: short stacking energy: -236.801 Base-Backbone interact. energy: -0.421 local terms energy: -263.600386 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -832.551058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.551058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.327667 (E_RNA) where: Base-Base interactions energy: -583.635 where: short stacking energy: -246.414 Base-Backbone interact. energy: -0.488 local terms energy: -250.204873 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -70.378 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -757.236251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.706114 (E_RNA) where: Base-Base interactions energy: -518.572 where: short stacking energy: -210.733 Base-Backbone interact. energy: -0.476 local terms energy: -240.658078 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -766.428662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.428662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.934539 (E_RNA) where: Base-Base interactions energy: -532.432 where: short stacking energy: -212.404 Base-Backbone interact. energy: -0.611 local terms energy: -233.891665 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -733.791784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.791784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.076575 (E_RNA) where: Base-Base interactions energy: -493.029 where: short stacking energy: -215.919 Base-Backbone interact. energy: -0.472 local terms energy: -243.574996 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -760.115382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.115382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.546035 (E_RNA) where: Base-Base interactions energy: -499.632 where: short stacking energy: -228.517 Base-Backbone interact. energy: -1.251 local terms energy: -260.663461 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -77.398 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -711.547458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.547458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.411630 (E_RNA) where: Base-Base interactions energy: -504.554 where: short stacking energy: -213.263 Base-Backbone interact. energy: -0.117 local terms energy: -209.741134 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -62.883 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -667.084390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.084390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.137363 (E_RNA) where: Base-Base interactions energy: -463.952 where: short stacking energy: -180.413 Base-Backbone interact. energy: 1.259 local terms energy: -205.444273 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -667.107971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.107971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.805594 (E_RNA) where: Base-Base interactions energy: -475.415 where: short stacking energy: -211.644 Base-Backbone interact. energy: 1.972 local terms energy: -196.362651 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -617.912184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.912184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.594367 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.166 local terms energy: -194.998305 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -847.750123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.750123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.512230 (E_RNA) where: Base-Base interactions energy: -572.264 where: short stacking energy: -239.956 Base-Backbone interact. energy: -0.650 local terms energy: -276.598018 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -796.045384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.045384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.155514 (E_RNA) where: Base-Base interactions energy: -551.426 where: short stacking energy: -238.101 Base-Backbone interact. energy: -2.734 local terms energy: -243.996294 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -802.167391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.167391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.459356 (E_RNA) where: Base-Base interactions energy: -563.842 where: short stacking energy: -229.977 Base-Backbone interact. energy: -0.086 local terms energy: -238.530983 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -746.384748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.384748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.696532 (E_RNA) where: Base-Base interactions energy: -494.060 where: short stacking energy: -214.067 Base-Backbone interact. energy: -0.302 local terms energy: -255.334197 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -767.979665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.979665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.951126 (E_RNA) where: Base-Base interactions energy: -515.239 where: short stacking energy: -220.630 Base-Backbone interact. energy: 0.534 local terms energy: -254.245930 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -72.319 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -738.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.401607 (E_RNA) where: Base-Base interactions energy: -504.328 where: short stacking energy: -209.422 Base-Backbone interact. energy: -1.575 local terms energy: -235.498226 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -61.755 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -692.152595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.152595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.089913 (E_RNA) where: Base-Base interactions energy: -466.330 where: short stacking energy: -187.762 Base-Backbone interact. energy: 0.136 local terms energy: -226.896362 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -685.451999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.451999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.339666 (E_RNA) where: Base-Base interactions energy: -472.666 where: short stacking energy: -193.417 Base-Backbone interact. energy: -0.241 local terms energy: -215.432711 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -645.075144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.075144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.805260 (E_RNA) where: Base-Base interactions energy: -449.077 where: short stacking energy: -176.726 Base-Backbone interact. energy: 2.004 local terms energy: -198.731983 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -39.914 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -615.746428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.746428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.415396 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.319 local terms energy: -197.906959 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.312 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -851.017500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.017500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.596440 (E_RNA) where: Base-Base interactions energy: -591.025 where: short stacking energy: -253.910 Base-Backbone interact. energy: -0.390 local terms energy: -261.181560 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -71.879 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: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -803.428814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.428814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.402740 (E_RNA) where: Base-Base interactions energy: -556.824 where: short stacking energy: -237.974 Base-Backbone interact. energy: -1.879 local terms energy: -245.699670 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -780.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.425211 (E_RNA) where: Base-Base interactions energy: -536.579 where: short stacking energy: -229.951 Base-Backbone interact. energy: -0.102 local terms energy: -245.744341 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -790.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.798264 (E_RNA) where: Base-Base interactions energy: -554.435 where: short stacking energy: -228.390 Base-Backbone interact. energy: 1.014 local terms energy: -239.377012 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -70.749 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -711.436074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.436074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.379480 (E_RNA) where: Base-Base interactions energy: -480.347 where: short stacking energy: -208.380 Base-Backbone interact. energy: -1.714 local terms energy: -232.318525 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 2.943 (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: 395 Temperature: 1.150000 Total energy: -733.387752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.387752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.746434 (E_RNA) where: Base-Base interactions energy: -503.344 where: short stacking energy: -213.035 Base-Backbone interact. energy: -0.512 local terms energy: -231.890511 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -697.930136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.930136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.396371 (E_RNA) where: Base-Base interactions energy: -471.689 where: short stacking energy: -193.979 Base-Backbone interact. energy: -0.616 local terms energy: -226.091035 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -56.996 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -655.190940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.190940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.881507 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.362 local terms energy: -210.915326 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -47.422 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -648.071356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.071356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.561465 (E_RNA) where: Base-Base interactions energy: -451.431 where: short stacking energy: -187.734 Base-Backbone interact. energy: 1.490 local terms energy: -198.619853 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -630.939109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.939109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.196291 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -178.440 Base-Backbone interact. energy: 0.444 local terms energy: -197.974680 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -850.990411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.990411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.733788 (E_RNA) where: Base-Base interactions energy: -591.529 where: short stacking energy: -259.336 Base-Backbone interact. energy: -0.194 local terms energy: -262.011007 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -76.028 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -816.673077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.673077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.023467 (E_RNA) where: Base-Base interactions energy: -558.366 where: short stacking energy: -226.140 Base-Backbone interact. energy: -0.468 local terms energy: -258.189933 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -66.080 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -792.705070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.705070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.213135 (E_RNA) where: Base-Base interactions energy: -553.569 where: short stacking energy: -227.739 Base-Backbone interact. energy: 0.060 local terms energy: -240.703566 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 1.508 (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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -777.847499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.847499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.672882 (E_RNA) where: Base-Base interactions energy: -533.209 where: short stacking energy: -242.403 Base-Backbone interact. energy: -0.774 local terms energy: -246.690818 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -67.860 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -731.353851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.353851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.471039 (E_RNA) where: Base-Base interactions energy: -503.824 where: short stacking energy: -210.605 Base-Backbone interact. energy: -0.980 local terms energy: -229.666566 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -700.251883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.251883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.962513 (E_RNA) where: Base-Base interactions energy: -471.160 where: short stacking energy: -198.576 Base-Backbone interact. energy: -1.079 local terms energy: -228.724256 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -59.331 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -686.669883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.669883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.054190 (E_RNA) where: Base-Base interactions energy: -471.053 where: short stacking energy: -180.512 Base-Backbone interact. energy: -0.507 local terms energy: -216.494700 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 1.384 (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: 396 Temperature: 1.250000 Total energy: -686.017172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.017172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.409293 (E_RNA) where: Base-Base interactions energy: -482.393 where: short stacking energy: -196.283 Base-Backbone interact. energy: 1.898 local terms energy: -206.913688 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -53.252 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -639.460393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.460393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.895686 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -188.730 Base-Backbone interact. energy: -0.439 local terms energy: -199.499624 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -609.084556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.084556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607610 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -166.407 Base-Backbone interact. energy: -1.123 local terms energy: -182.191382 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -867.339195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.339195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.944645 (E_RNA) where: Base-Base interactions energy: -594.347 where: short stacking energy: -262.597 Base-Backbone interact. energy: -0.207 local terms energy: -274.391043 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -72.140 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -806.455214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.455214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.544620 (E_RNA) where: Base-Base interactions energy: -560.686 where: short stacking energy: -239.321 Base-Backbone interact. energy: 0.560 local terms energy: -247.418993 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -65.511 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -801.915708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.915708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.245476 (E_RNA) where: Base-Base interactions energy: -562.443 where: short stacking energy: -221.009 Base-Backbone interact. energy: -0.119 local terms energy: -240.684087 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -765.342410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.342410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.895975 (E_RNA) where: Base-Base interactions energy: -522.060 where: short stacking energy: -231.759 Base-Backbone interact. energy: 1.581 local terms energy: -247.416282 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -758.935787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.935787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.149888 (E_RNA) where: Base-Base interactions energy: -514.135 where: short stacking energy: -230.882 Base-Backbone interact. energy: -0.551 local terms energy: -245.464063 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -734.980158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.980158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.220589 (E_RNA) where: Base-Base interactions energy: -503.652 where: short stacking energy: -228.895 Base-Backbone interact. energy: -0.559 local terms energy: -232.009793 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -70.261 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: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -655.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.807200 (E_RNA) where: Base-Base interactions energy: -464.415 where: short stacking energy: -187.676 Base-Backbone interact. energy: -0.336 local terms energy: -191.056166 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -42.383 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -682.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.200165 (E_RNA) where: Base-Base interactions energy: -483.274 where: short stacking energy: -180.519 Base-Backbone interact. energy: -0.590 local terms energy: -200.336025 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -54.716 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -655.166225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.166225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.747502 (E_RNA) where: Base-Base interactions energy: -455.214 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.605 local terms energy: -200.927900 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -636.870833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.870833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.093322 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -172.182 Base-Backbone interact. energy: 0.628 local terms energy: -198.890721 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -838.698192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.698192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.406894 (E_RNA) where: Base-Base interactions energy: -584.030 where: short stacking energy: -252.804 Base-Backbone interact. energy: 2.081 local terms energy: -258.457788 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -800.596037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.596037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.232764 (E_RNA) where: Base-Base interactions energy: -561.828 where: short stacking energy: -224.669 Base-Backbone interact. energy: 0.439 local terms energy: -239.844206 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -800.011668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.996976 (E_RNA) where: Base-Base interactions energy: -555.379 where: short stacking energy: -233.151 Base-Backbone interact. energy: -1.170 local terms energy: -245.448237 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -766.320160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.320160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.123275 (E_RNA) where: Base-Base interactions energy: -531.730 where: short stacking energy: -236.016 Base-Backbone interact. energy: -1.546 local terms energy: -236.847192 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -734.915451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.915451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.228760 (E_RNA) where: Base-Base interactions energy: -527.426 where: short stacking energy: -235.575 Base-Backbone interact. energy: -0.821 local terms energy: -208.981874 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -757.172917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.172917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.248872 (E_RNA) where: Base-Base interactions energy: -522.551 where: short stacking energy: -203.913 Base-Backbone interact. energy: -0.075 local terms energy: -235.623049 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -65.418 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -665.141578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.141578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.076398 (E_RNA) where: Base-Base interactions energy: -457.245 where: short stacking energy: -190.709 Base-Backbone interact. energy: -0.967 local terms energy: -207.863998 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -54.423 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -638.340682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.340682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.089165 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.857 local terms energy: -189.033067 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -690.994555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.994555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.237921 (E_RNA) where: Base-Base interactions energy: -496.333 where: short stacking energy: -211.438 Base-Backbone interact. energy: 0.750 local terms energy: -196.654535 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -57.294 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -607.635143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499950 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.798 local terms energy: -168.896217 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -845.035929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.035929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.333855 (E_RNA) where: Base-Base interactions energy: -585.444 where: short stacking energy: -241.191 Base-Backbone interact. energy: -0.275 local terms energy: -260.614399 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -817.228232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.228232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.634293 (E_RNA) where: Base-Base interactions energy: -558.362 where: short stacking energy: -248.351 Base-Backbone interact. energy: -1.214 local terms energy: -258.058640 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -799.513182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.513182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.938409 (E_RNA) where: Base-Base interactions energy: -546.427 where: short stacking energy: -230.363 Base-Backbone interact. energy: -0.197 local terms energy: -254.314072 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -69.866 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: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -764.480941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.480941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.425318 (E_RNA) where: Base-Base interactions energy: -524.568 where: short stacking energy: -223.461 Base-Backbone interact. energy: 1.557 local terms energy: -245.414803 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -749.438064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.438064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.165813 (E_RNA) where: Base-Base interactions energy: -516.341 where: short stacking energy: -232.336 Base-Backbone interact. energy: -0.261 local terms energy: -233.564096 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -72.975 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -730.224115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.224115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.656123 (E_RNA) where: Base-Base interactions energy: -502.234 where: short stacking energy: -221.892 Base-Backbone interact. energy: 0.866 local terms energy: -231.288556 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -698.169342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.169342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.139272 (E_RNA) where: Base-Base interactions energy: -480.126 where: short stacking energy: -206.699 Base-Backbone interact. energy: -0.163 local terms energy: -218.849731 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -58.619 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -639.752915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.752915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.189550 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -167.340 Base-Backbone interact. energy: -1.528 local terms energy: -207.683389 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -661.701918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.701918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.682401 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -190.258 Base-Backbone interact. energy: 0.343 local terms energy: -214.019933 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -620.107405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.107405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.090613 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -187.887 Base-Backbone interact. energy: 0.083 local terms energy: -201.881532 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -52.122 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -839.538812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.538812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.582892 (E_RNA) where: Base-Base interactions energy: -583.628 where: short stacking energy: -244.916 Base-Backbone interact. energy: -1.347 local terms energy: -256.608104 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -69.305 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: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -810.482159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.482159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.653074 (E_RNA) where: Base-Base interactions energy: -561.573 where: short stacking energy: -244.235 Base-Backbone interact. energy: -0.211 local terms energy: -249.869932 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -796.880527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.880527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.386803 (E_RNA) where: Base-Base interactions energy: -545.222 where: short stacking energy: -241.433 Base-Backbone interact. energy: -0.348 local terms energy: -253.816797 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -765.671582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.671582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.236824 (E_RNA) where: Base-Base interactions energy: -522.982 where: short stacking energy: -233.960 Base-Backbone interact. energy: -0.279 local terms energy: -245.975275 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: 3.565 (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: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -732.328976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.328976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.412239 (E_RNA) where: Base-Base interactions energy: -502.961 where: short stacking energy: -206.371 Base-Backbone interact. energy: -0.157 local terms energy: -230.294368 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -737.466011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.466011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.664777 (E_RNA) where: Base-Base interactions energy: -504.779 where: short stacking energy: -207.073 Base-Backbone interact. energy: -0.321 local terms energy: -234.564560 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -700.496687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.496687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.175346 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -193.344 Base-Backbone interact. energy: -0.724 local terms energy: -222.524463 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -59.905 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -606.991056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.991056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.279492 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -178.489 Base-Backbone interact. energy: -1.260 local terms energy: -186.467893 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -630.282906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.282906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.934514 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -163.001 Base-Backbone interact. energy: -1.191 local terms energy: -196.002330 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -607.404751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342407 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -173.532 Base-Backbone interact. energy: 1.817 local terms energy: -183.446814 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.074 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: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -850.027347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.027347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.100221 (E_RNA) where: Base-Base interactions energy: -597.533 where: short stacking energy: -254.634 Base-Backbone interact. energy: -0.321 local terms energy: -254.245527 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -807.325258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.325258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.876223 (E_RNA) where: Base-Base interactions energy: -562.895 where: short stacking energy: -227.252 Base-Backbone interact. energy: 0.752 local terms energy: -246.732812 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -799.933137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.933137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.256585 (E_RNA) where: Base-Base interactions energy: -549.838 where: short stacking energy: -252.327 Base-Backbone interact. energy: -0.515 local terms energy: -249.902817 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -766.910614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.910614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.463538 (E_RNA) where: Base-Base interactions energy: -522.087 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.016 local terms energy: -245.359710 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -743.176232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.176232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.952590 (E_RNA) where: Base-Base interactions energy: -499.639 where: short stacking energy: -217.092 Base-Backbone interact. energy: -0.984 local terms energy: -245.329901 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -63.432 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -749.728512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.728512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.502310 (E_RNA) where: Base-Base interactions energy: -510.005 where: short stacking energy: -236.337 Base-Backbone interact. energy: -0.792 local terms energy: -240.705144 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. 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: -680.801690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.801690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.280450 (E_RNA) where: Base-Base interactions energy: -461.476 where: short stacking energy: -196.562 Base-Backbone interact. energy: 1.230 local terms energy: -221.034668 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -54.903 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -636.781226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.781226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.524924 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -177.226 Base-Backbone interact. energy: -1.136 local terms energy: -200.375816 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -606.538201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.499302 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.851 local terms energy: -185.463610 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -34.865 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -638.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.728068 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -200.967 Base-Backbone interact. energy: -1.150 local terms energy: -201.509427 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -829.562996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.562996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.468549 (E_RNA) where: Base-Base interactions energy: -586.485 where: short stacking energy: -222.153 Base-Backbone interact. energy: -0.637 local terms energy: -244.346671 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -825.449881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.449881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.225947 (E_RNA) where: Base-Base interactions energy: -580.606 where: short stacking energy: -249.426 Base-Backbone interact. energy: 1.366 local terms energy: -247.985608 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 1.776 (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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -787.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.976965 (E_RNA) where: Base-Base interactions energy: -537.457 where: short stacking energy: -226.427 Base-Backbone interact. energy: 0.116 local terms energy: -250.636555 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -751.468774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.468774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.528497 (E_RNA) where: Base-Base interactions energy: -512.360 where: short stacking energy: -226.908 Base-Backbone interact. energy: -0.256 local terms energy: -239.912807 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -751.800520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.800520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.359881 (E_RNA) where: Base-Base interactions energy: -528.562 where: short stacking energy: -220.639 Base-Backbone interact. energy: -0.797 local terms energy: -224.000201 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -737.008426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.008426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.959425 (E_RNA) where: Base-Base interactions energy: -500.792 where: short stacking energy: -205.119 Base-Backbone interact. energy: -1.215 local terms energy: -235.952411 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -66.141 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -671.559637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.559637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.630079 (E_RNA) where: Base-Base interactions energy: -456.373 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.341 local terms energy: -216.916246 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -693.469001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.469001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.032460 (E_RNA) where: Base-Base interactions energy: -479.511 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.089 local terms energy: -214.432587 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -632.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.885642 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -178.076 Base-Backbone interact. energy: -0.167 local terms energy: -199.443235 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -614.810703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.810703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.295928 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.776 local terms energy: -196.874017 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -837.314584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.314584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.722908 (E_RNA) where: Base-Base interactions energy: -589.546 where: short stacking energy: -245.830 Base-Backbone interact. energy: -0.891 local terms energy: -247.286477 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -812.524380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.524380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.429667 (E_RNA) where: Base-Base interactions energy: -562.843 where: short stacking energy: -246.705 Base-Backbone interact. energy: 1.959 local terms energy: -253.546349 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -804.649291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.649291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.928339 (E_RNA) where: Base-Base interactions energy: -560.526 where: short stacking energy: -232.354 Base-Backbone interact. energy: -0.918 local terms energy: -245.483897 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 2.279 (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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -761.573071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.573071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.568437 (E_RNA) where: Base-Base interactions energy: -522.920 where: short stacking energy: -238.182 Base-Backbone interact. energy: -0.144 local terms energy: -242.503774 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -70.842 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -748.931701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.931701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.438271 (E_RNA) where: Base-Base interactions energy: -514.133 where: short stacking energy: -213.593 Base-Backbone interact. energy: -0.300 local terms energy: -235.005717 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -61.432 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -758.523046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.523046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.341521 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -220.546 Base-Backbone interact. energy: -0.994 local terms energy: -226.891592 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -665.213946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.213946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.236512 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -188.834 Base-Backbone interact. energy: -0.164 local terms energy: -226.773758 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -673.833188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.833188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.734928 (E_RNA) where: Base-Base interactions energy: -457.935 where: short stacking energy: -201.547 Base-Backbone interact. energy: -0.798 local terms energy: -216.001569 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -655.297766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.297766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.068549 (E_RNA) where: Base-Base interactions energy: -464.117 where: short stacking energy: -189.393 Base-Backbone interact. energy: 0.140 local terms energy: -193.091120 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -607.238725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.650585 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.373 local terms energy: -179.855084 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -829.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.095640 (E_RNA) where: Base-Base interactions energy: -565.556 where: short stacking energy: -240.515 Base-Backbone interact. energy: -0.156 local terms energy: -264.383164 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -825.209987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.209987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.969069 (E_RNA) where: Base-Base interactions energy: -559.655 where: short stacking energy: -260.025 Base-Backbone interact. energy: -0.387 local terms energy: -266.926981 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -809.963496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.963496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.058762 (E_RNA) where: Base-Base interactions energy: -561.686 where: short stacking energy: -239.951 Base-Backbone interact. energy: -0.274 local terms energy: -249.098766 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -770.591157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.591157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.744142 (E_RNA) where: Base-Base interactions energy: -517.408 where: short stacking energy: -224.608 Base-Backbone interact. energy: -1.045 local terms energy: -254.291014 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -778.375417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.375417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.782971 (E_RNA) where: Base-Base interactions energy: -533.520 where: short stacking energy: -228.789 Base-Backbone interact. energy: -1.464 local terms energy: -244.798768 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -66.157 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -727.999358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.999358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.066636 (E_RNA) where: Base-Base interactions energy: -491.215 where: short stacking energy: -203.169 Base-Backbone interact. energy: 0.522 local terms energy: -239.373481 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -686.771246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.771246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.875749 (E_RNA) where: Base-Base interactions energy: -474.727 where: short stacking energy: -189.369 Base-Backbone interact. energy: 0.494 local terms energy: -215.643416 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -58.121 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -678.294283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.294283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.617898 (E_RNA) where: Base-Base interactions energy: -460.274 where: short stacking energy: -201.365 Base-Backbone interact. energy: 0.426 local terms energy: -221.769827 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -621.120112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.120112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.372991 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -182.821 Base-Backbone interact. energy: 0.616 local terms energy: -222.298512 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -625.192837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.192837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.761562 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.165 local terms energy: -206.361240 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -850.323166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.323166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.179996 (E_RNA) where: Base-Base interactions energy: -591.519 where: short stacking energy: -249.784 Base-Backbone interact. energy: 0.132 local terms energy: -260.793059 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -804.721835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.721835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.417188 (E_RNA) where: Base-Base interactions energy: -553.607 where: short stacking energy: -234.351 Base-Backbone interact. energy: -0.280 local terms energy: -252.529968 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -68.410 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -791.684417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.684417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.927048 (E_RNA) where: Base-Base interactions energy: -525.825 where: short stacking energy: -239.164 Base-Backbone interact. energy: -0.493 local terms energy: -267.609701 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -773.931303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.931303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.215470 (E_RNA) where: Base-Base interactions energy: -531.929 where: short stacking energy: -233.188 Base-Backbone interact. energy: -0.651 local terms energy: -242.635390 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: 1.284 (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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -763.508274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.108783 (E_RNA) where: Base-Base interactions energy: -536.720 where: short stacking energy: -234.168 Base-Backbone interact. energy: -1.528 local terms energy: -226.860562 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -726.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.237567 (E_RNA) where: Base-Base interactions energy: -484.798 where: short stacking energy: -199.020 Base-Backbone interact. energy: -0.729 local terms energy: -241.710637 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -693.188821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.796465 (E_RNA) where: Base-Base interactions energy: -493.730 where: short stacking energy: -202.184 Base-Backbone interact. energy: -0.100 local terms energy: -199.966967 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -651.415531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.415531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.386569 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -185.567 Base-Backbone interact. energy: -1.766 local terms energy: -215.786133 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 9.971 (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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -651.851163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.851163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.407015 (E_RNA) where: Base-Base interactions energy: -451.656 where: short stacking energy: -193.180 Base-Backbone interact. energy: 0.290 local terms energy: -201.040953 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -646.323343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.323343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.118139 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -180.155 Base-Backbone interact. energy: 0.288 local terms energy: -215.792599 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -56.937 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -834.097619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.097619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.186125 (E_RNA) where: Base-Base interactions energy: -570.303 where: short stacking energy: -241.884 Base-Backbone interact. energy: 0.667 local terms energy: -266.550457 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -836.825233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.825233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.560838 (E_RNA) where: Base-Base interactions energy: -578.598 where: short stacking energy: -244.970 Base-Backbone interact. energy: -0.248 local terms energy: -259.714941 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -815.981035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.981035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.203899 (E_RNA) where: Base-Base interactions energy: -561.187 where: short stacking energy: -243.997 Base-Backbone interact. energy: 0.292 local terms energy: -256.308944 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -773.105998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.105998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.182030 (E_RNA) where: Base-Base interactions energy: -509.871 where: short stacking energy: -241.336 Base-Backbone interact. energy: 0.895 local terms energy: -266.206662 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -74.143 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -776.415898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.415898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.549792 (E_RNA) where: Base-Base interactions energy: -545.695 where: short stacking energy: -238.394 Base-Backbone interact. energy: -0.020 local terms energy: -232.834781 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -724.036239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.036239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.940094 (E_RNA) where: Base-Base interactions energy: -494.766 where: short stacking energy: -211.316 Base-Backbone interact. energy: 0.846 local terms energy: -232.019780 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 1.904 (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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -672.955390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.955390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.586687 (E_RNA) where: Base-Base interactions energy: -470.597 where: short stacking energy: -199.575 Base-Backbone interact. energy: 0.679 local terms energy: -206.668344 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -671.467407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.467407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.861432 (E_RNA) where: Base-Base interactions energy: -467.738 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.642 local terms energy: -203.481106 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -49.925 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -661.066807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.066807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.056079 (E_RNA) where: Base-Base interactions energy: -449.554 where: short stacking energy: -194.834 Base-Backbone interact. energy: -1.079 local terms energy: -211.423780 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -628.872656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.872656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.576093 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.280 local terms energy: -196.751149 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -852.040515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.040515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.698235 (E_RNA) where: Base-Base interactions energy: -577.246 where: short stacking energy: -254.944 Base-Backbone interact. energy: -1.376 local terms energy: -275.075481 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -70.534 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -831.493346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.493346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.435942 (E_RNA) where: Base-Base interactions energy: -572.774 where: short stacking energy: -254.494 Base-Backbone interact. energy: -0.472 local terms energy: -260.189741 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -806.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.888120 (E_RNA) where: Base-Base interactions energy: -557.192 where: short stacking energy: -233.646 Base-Backbone interact. energy: -1.047 local terms energy: -250.649446 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -781.818214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.818214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.356996 (E_RNA) where: Base-Base interactions energy: -543.847 where: short stacking energy: -227.221 Base-Backbone interact. energy: -1.518 local terms energy: -237.992366 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -770.286575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.286575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.431741 (E_RNA) where: Base-Base interactions energy: -522.986 where: short stacking energy: -228.395 Base-Backbone interact. energy: 0.629 local terms energy: -249.074747 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -74.018 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -721.394112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.394112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.596687 (E_RNA) where: Base-Base interactions energy: -516.901 where: short stacking energy: -200.690 Base-Backbone interact. energy: -0.308 local terms energy: -205.387464 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -689.765758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.765758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.390813 (E_RNA) where: Base-Base interactions energy: -461.587 where: short stacking energy: -202.584 Base-Backbone interact. energy: 0.580 local terms energy: -230.384427 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -672.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.674025 (E_RNA) where: Base-Base interactions energy: -467.902 where: short stacking energy: -192.869 Base-Backbone interact. energy: -0.163 local terms energy: -206.608412 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -652.688881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.688881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.716825 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -192.088 Base-Backbone interact. energy: 0.353 local terms energy: -211.702459 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -58.967 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -623.891283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.891283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.976444 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -166.415 Base-Backbone interact. energy: 1.500 local terms energy: -203.902960 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 4.085 (S_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: 408 Temperature: 0.900000 Total energy: -831.445301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.445301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.348172 (E_RNA) where: Base-Base interactions energy: -583.697 where: short stacking energy: -250.330 Base-Backbone interact. energy: -0.018 local terms energy: -251.632618 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -810.509674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.509674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.982044 (E_RNA) where: Base-Base interactions energy: -575.128 where: short stacking energy: -242.261 Base-Backbone interact. energy: -3.001 local terms energy: -232.853335 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -62.868 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -794.539180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.539180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.538963 (E_RNA) where: Base-Base interactions energy: -548.128 where: short stacking energy: -233.584 Base-Backbone interact. energy: -1.199 local terms energy: -246.211783 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -778.717723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.717723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.513258 (E_RNA) where: Base-Base interactions energy: -538.870 where: short stacking energy: -212.265 Base-Backbone interact. energy: -0.206 local terms energy: -240.437289 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -732.439259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.439259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.055269 (E_RNA) where: Base-Base interactions energy: -505.263 where: short stacking energy: -207.725 Base-Backbone interact. energy: -0.513 local terms energy: -227.278876 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -722.119878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.119878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.199881 (E_RNA) where: Base-Base interactions energy: -497.591 where: short stacking energy: -231.109 Base-Backbone interact. energy: 2.332 local terms energy: -228.941482 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -712.301764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.301764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.190508 (E_RNA) where: Base-Base interactions energy: -491.204 where: short stacking energy: -217.590 Base-Backbone interact. energy: -0.312 local terms energy: -222.673936 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -661.802501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.802501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.058472 (E_RNA) where: Base-Base interactions energy: -449.429 where: short stacking energy: -178.404 Base-Backbone interact. energy: 2.174 local terms energy: -217.803804 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -651.017929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.017929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.993160 (E_RNA) where: Base-Base interactions energy: -453.209 where: short stacking energy: -192.791 Base-Backbone interact. energy: -0.580 local terms energy: -198.203835 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -61.885 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -632.672024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.672024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.684309 (E_RNA) where: Base-Base interactions energy: -457.775 where: short stacking energy: -187.182 Base-Backbone interact. energy: -0.303 local terms energy: -176.606434 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -852.088499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.088499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.373229 (E_RNA) where: Base-Base interactions energy: -596.698 where: short stacking energy: -254.372 Base-Backbone interact. energy: -1.681 local terms energy: -255.994486 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -64.630 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -810.377606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.377606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.414651 (E_RNA) where: Base-Base interactions energy: -550.047 where: short stacking energy: -247.286 Base-Backbone interact. energy: 0.240 local terms energy: -261.607540 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -789.062509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.062509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.422844 (E_RNA) where: Base-Base interactions energy: -544.642 where: short stacking energy: -234.298 Base-Backbone interact. energy: -0.441 local terms energy: -245.340073 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -68.177 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -767.123410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.123410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.899486 (E_RNA) where: Base-Base interactions energy: -534.925 where: short stacking energy: -227.039 Base-Backbone interact. energy: -0.119 local terms energy: -232.855880 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -734.849656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.849656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.713049 (E_RNA) where: Base-Base interactions energy: -507.128 where: short stacking energy: -234.035 Base-Backbone interact. energy: 0.175 local terms energy: -229.760808 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -709.504091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.504091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.744383 (E_RNA) where: Base-Base interactions energy: -486.291 where: short stacking energy: -203.545 Base-Backbone interact. energy: 0.232 local terms energy: -224.685519 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -53.430 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -692.755355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.755355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.137835 (E_RNA) where: Base-Base interactions energy: -470.843 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.959 local terms energy: -221.336137 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -665.979209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.979209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.501560 (E_RNA) where: Base-Base interactions energy: -454.437 where: short stacking energy: -182.886 Base-Backbone interact. energy: -0.742 local terms energy: -213.323105 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 2.522 (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: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -625.232230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.232230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.692634 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -157.197 Base-Backbone interact. energy: -1.161 local terms energy: -186.927067 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -43.647 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: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -639.317450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.317450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.420686 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.867 local terms energy: -193.800919 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -841.354936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.354936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.973416 (E_RNA) where: Base-Base interactions energy: -605.136 where: short stacking energy: -250.454 Base-Backbone interact. energy: 2.140 local terms energy: -239.977754 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -61.759 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: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -802.182987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.182987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.233089 (E_RNA) where: Base-Base interactions energy: -557.141 where: short stacking energy: -231.209 Base-Backbone interact. energy: -1.351 local terms energy: -245.741548 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -59.988 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -789.862068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.862068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.157831 (E_RNA) where: Base-Base interactions energy: -528.314 where: short stacking energy: -243.182 Base-Backbone interact. energy: 0.464 local terms energy: -264.307644 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -77.471 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -770.534627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.534627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.870004 (E_RNA) where: Base-Base interactions energy: -534.191 where: short stacking energy: -238.101 Base-Backbone interact. energy: -0.871 local terms energy: -237.808100 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -737.841112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.841112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.701203 (E_RNA) where: Base-Base interactions energy: -503.724 where: short stacking energy: -211.841 Base-Backbone interact. energy: -0.235 local terms energy: -235.742358 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -750.242451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.242451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.535194 (E_RNA) where: Base-Base interactions energy: -523.612 where: short stacking energy: -218.222 Base-Backbone interact. energy: -0.565 local terms energy: -227.358479 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -699.409610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.409610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.868993 (E_RNA) where: Base-Base interactions energy: -487.807 where: short stacking energy: -203.343 Base-Backbone interact. energy: 1.216 local terms energy: -214.278215 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -685.189495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.189495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.873256 (E_RNA) where: Base-Base interactions energy: -483.080 where: short stacking energy: -206.991 Base-Backbone interact. energy: 4.044 local terms energy: -207.837285 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: 1.684 (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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -666.333845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.333845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.081570 (E_RNA) where: Base-Base interactions energy: -464.970 where: short stacking energy: -182.736 Base-Backbone interact. energy: -0.055 local terms energy: -202.056271 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -609.058045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.058045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.432148 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -181.681 Base-Backbone interact. energy: -0.438 local terms energy: -182.814779 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -40.802 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -828.523387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.523387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.068075 (E_RNA) where: Base-Base interactions energy: -580.569 where: short stacking energy: -256.481 Base-Backbone interact. energy: -0.342 local terms energy: -249.156898 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -68.462 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -803.229615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.229615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.229176 (E_RNA) where: Base-Base interactions energy: -540.567 where: short stacking energy: -238.758 Base-Backbone interact. energy: 5.914 local terms energy: -270.575255 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -793.564724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.564724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.012608 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -216.783 Base-Backbone interact. energy: 0.916 local terms energy: -265.945871 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -764.085274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.085274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.375754 (E_RNA) where: Base-Base interactions energy: -529.970 where: short stacking energy: -221.153 Base-Backbone interact. energy: 0.209 local terms energy: -238.615137 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -748.938454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.938454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.456564 (E_RNA) where: Base-Base interactions energy: -502.640 where: short stacking energy: -207.336 Base-Backbone interact. energy: -0.839 local terms energy: -247.977496 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -741.770552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.770552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.939574 (E_RNA) where: Base-Base interactions energy: -509.797 where: short stacking energy: -220.094 Base-Backbone interact. energy: -0.185 local terms energy: -232.957443 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -700.896767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.896767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.304098 (E_RNA) where: Base-Base interactions energy: -470.254 where: short stacking energy: -199.711 Base-Backbone interact. energy: -1.131 local terms energy: -230.918375 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -64.178 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -726.508602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.508602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.796135 (E_RNA) where: Base-Base interactions energy: -510.159 where: short stacking energy: -212.541 Base-Backbone interact. energy: 1.371 local terms energy: -218.008041 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -676.249675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.249675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.005697 (E_RNA) where: Base-Base interactions energy: -454.219 where: short stacking energy: -192.350 Base-Backbone interact. energy: 1.156 local terms energy: -224.942648 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -640.943465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.943465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.905915 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.168 local terms energy: -200.524600 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.864 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -832.886139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.886139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.140913 (E_RNA) where: Base-Base interactions energy: -567.862 where: short stacking energy: -265.802 Base-Backbone interact. energy: 0.200 local terms energy: -266.479423 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -76.944 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -824.140059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.140059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.663014 (E_RNA) where: Base-Base interactions energy: -561.431 where: short stacking energy: -246.089 Base-Backbone interact. energy: -0.111 local terms energy: -264.120932 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -787.570787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.570787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.372539 (E_RNA) where: Base-Base interactions energy: -547.694 where: short stacking energy: -226.200 Base-Backbone interact. energy: -0.756 local terms energy: -239.923340 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -764.432556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.432556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.450170 (E_RNA) where: Base-Base interactions energy: -529.038 where: short stacking energy: -236.981 Base-Backbone interact. energy: 0.037 local terms energy: -241.449474 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -66.455 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -759.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.775814 (E_RNA) where: Base-Base interactions energy: -518.700 where: short stacking energy: -212.565 Base-Backbone interact. energy: 1.077 local terms energy: -242.152635 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -59.444 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -714.238083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.238083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.616290 (E_RNA) where: Base-Base interactions energy: -478.848 where: short stacking energy: -198.978 Base-Backbone interact. energy: -1.305 local terms energy: -234.463588 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -63.921 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -718.247883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.247883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.994178 (E_RNA) where: Base-Base interactions energy: -495.854 where: short stacking energy: -216.348 Base-Backbone interact. energy: 0.721 local terms energy: -223.861364 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -673.750051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.750051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.342760 (E_RNA) where: Base-Base interactions energy: -472.431 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.290 local terms energy: -201.621722 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -633.240256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.240256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.508443 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -172.517 Base-Backbone interact. energy: -1.013 local terms energy: -199.287264 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -47.009 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -644.704836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.704836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.264147 (E_RNA) where: Base-Base interactions energy: -454.187 where: short stacking energy: -195.127 Base-Backbone interact. energy: 1.988 local terms energy: -195.065592 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -829.748901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.748901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.097026 (E_RNA) where: Base-Base interactions energy: -564.748 where: short stacking energy: -252.089 Base-Backbone interact. energy: -0.100 local terms energy: -266.248817 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -816.418800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.418800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.868965 (E_RNA) where: Base-Base interactions energy: -562.896 where: short stacking energy: -227.111 Base-Backbone interact. energy: 1.016 local terms energy: -255.988585 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -65.372 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -797.674054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.674054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.444951 (E_RNA) where: Base-Base interactions energy: -546.525 where: short stacking energy: -240.936 Base-Backbone interact. energy: -0.141 local terms energy: -252.778783 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -763.563570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.563570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.676334 (E_RNA) where: Base-Base interactions energy: -527.333 where: short stacking energy: -242.095 Base-Backbone interact. energy: -0.489 local terms energy: -236.855247 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -760.053136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.053136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.163583 (E_RNA) where: Base-Base interactions energy: -519.389 where: short stacking energy: -223.243 Base-Backbone interact. energy: -0.283 local terms energy: -242.491663 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -722.024946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.024946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.790785 (E_RNA) where: Base-Base interactions energy: -509.410 where: short stacking energy: -216.635 Base-Backbone interact. energy: -0.802 local terms energy: -213.578642 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -695.968943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.794806 (E_RNA) where: Base-Base interactions energy: -482.360 where: short stacking energy: -208.155 Base-Backbone interact. energy: -0.153 local terms energy: -214.282093 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -633.334067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.334067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.171883 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -181.406 Base-Backbone interact. energy: -0.361 local terms energy: -212.269108 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 2.838 (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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -650.733071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.733071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.133780 (E_RNA) where: Base-Base interactions energy: -459.210 where: short stacking energy: -185.584 Base-Backbone interact. energy: -0.501 local terms energy: -191.422395 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -51.810 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -659.214962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.214962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.905970 (E_RNA) where: Base-Base interactions energy: -453.494 where: short stacking energy: -190.996 Base-Backbone interact. energy: -0.239 local terms energy: -207.173113 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -830.370757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.370757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.325280 (E_RNA) where: Base-Base interactions energy: -566.422 where: short stacking energy: -242.228 Base-Backbone interact. energy: -1.866 local terms energy: -264.036610 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 1.955 (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: -806.960056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.960056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.824936 (E_RNA) where: Base-Base interactions energy: -559.829 where: short stacking energy: -228.628 Base-Backbone interact. energy: 3.799 local terms energy: -251.794308 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -774.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.963383 (E_RNA) where: Base-Base interactions energy: -545.734 where: short stacking energy: -241.093 Base-Backbone interact. energy: -0.091 local terms energy: -230.139096 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -774.177649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.177649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.774635 (E_RNA) where: Base-Base interactions energy: -527.731 where: short stacking energy: -221.967 Base-Backbone interact. energy: -0.992 local terms energy: -246.051603 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -67.468 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: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -776.456273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.456273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.448293 (E_RNA) where: Base-Base interactions energy: -516.107 where: short stacking energy: -236.315 Base-Backbone interact. energy: -0.279 local terms energy: -261.062789 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -71.614 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -730.076065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.076065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.506241 (E_RNA) where: Base-Base interactions energy: -497.595 where: short stacking energy: -217.089 Base-Backbone interact. energy: 0.722 local terms energy: -234.633238 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -707.543458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.543458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.739423 (E_RNA) where: Base-Base interactions energy: -497.479 where: short stacking energy: -216.881 Base-Backbone interact. energy: 1.858 local terms energy: -212.117742 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -686.823385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.823385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.535156 (E_RNA) where: Base-Base interactions energy: -469.960 where: short stacking energy: -201.407 Base-Backbone interact. energy: -0.151 local terms energy: -217.423643 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -62.014 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -645.062717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.062717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.619142 (E_RNA) where: Base-Base interactions energy: -453.879 where: short stacking energy: -190.815 Base-Backbone interact. energy: 1.716 local terms energy: -193.456120 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -654.576350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.576350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.717123 (E_RNA) where: Base-Base interactions energy: -457.919 where: short stacking energy: -186.474 Base-Backbone interact. energy: -0.106 local terms energy: -197.691499 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -848.630944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.731247 (E_RNA) where: Base-Base interactions energy: -585.547 where: short stacking energy: -251.763 Base-Backbone interact. energy: -0.750 local terms energy: -264.433696 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -815.860542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.860542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.566668 (E_RNA) where: Base-Base interactions energy: -560.760 where: short stacking energy: -229.994 Base-Backbone interact. energy: -1.170 local terms energy: -255.637274 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -791.871995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.871995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.403800 (E_RNA) where: Base-Base interactions energy: -546.566 where: short stacking energy: -235.120 Base-Backbone interact. energy: -0.247 local terms energy: -245.591485 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.532 (S_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: 415 Temperature: 1.050000 Total energy: -753.031691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.031691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.412239 (E_RNA) where: Base-Base interactions energy: -507.795 where: short stacking energy: -222.967 Base-Backbone interact. energy: -0.397 local terms energy: -245.221027 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -732.639689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.639689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.345487 (E_RNA) where: Base-Base interactions energy: -512.817 where: short stacking energy: -208.268 Base-Backbone interact. energy: 0.804 local terms energy: -221.332350 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -54.559 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -730.182700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.182700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.549322 (E_RNA) where: Base-Base interactions energy: -500.633 where: short stacking energy: -221.212 Base-Backbone interact. energy: 0.434 local terms energy: -231.349584 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: 1.367 (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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -708.030363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.030363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.317046 (E_RNA) where: Base-Base interactions energy: -501.575 where: short stacking energy: -209.256 Base-Backbone interact. energy: -0.801 local terms energy: -207.940847 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -706.143345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.143345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.744824 (E_RNA) where: Base-Base interactions energy: -476.154 where: short stacking energy: -206.973 Base-Backbone interact. energy: -0.512 local terms energy: -233.078953 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -625.673809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.673809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.349234 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -182.280 Base-Backbone interact. energy: -0.224 local terms energy: -181.201849 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -47.730 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -656.644806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.644806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.215889 (E_RNA) where: Base-Base interactions energy: -471.578 where: short stacking energy: -201.577 Base-Backbone interact. energy: -0.785 local terms energy: -185.852589 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -831.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.426073 (E_RNA) where: Base-Base interactions energy: -574.043 where: short stacking energy: -264.409 Base-Backbone interact. energy: 0.230 local terms energy: -259.613434 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -79.687 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -796.990245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.990245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.309668 (E_RNA) where: Base-Base interactions energy: -549.810 where: short stacking energy: -246.314 Base-Backbone interact. energy: -0.152 local terms energy: -248.347626 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -65.769 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -792.508710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.508710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.772581 (E_RNA) where: Base-Base interactions energy: -556.856 where: short stacking energy: -230.553 Base-Backbone interact. energy: 3.508 local terms energy: -239.424433 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -743.893486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.893486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.374963 (E_RNA) where: Base-Base interactions energy: -493.332 where: short stacking energy: -215.339 Base-Backbone interact. energy: -0.218 local terms energy: -250.825290 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -61.914 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -762.146972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.146972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.895779 (E_RNA) where: Base-Base interactions energy: -532.373 where: short stacking energy: -228.372 Base-Backbone interact. energy: -0.462 local terms energy: -230.060366 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -59.245 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -706.664622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.664622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.229513 (E_RNA) where: Base-Base interactions energy: -482.173 where: short stacking energy: -202.949 Base-Backbone interact. energy: 0.952 local terms energy: -227.009119 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -59.978 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -702.019069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.019069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.803248 (E_RNA) where: Base-Base interactions energy: -485.197 where: short stacking energy: -207.360 Base-Backbone interact. energy: 0.516 local terms energy: -219.122292 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 1.784 (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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -679.267990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.267990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.926828 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -209.845 Base-Backbone interact. energy: -0.307 local terms energy: -204.958517 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -60.884 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -673.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.891975 (E_RNA) where: Base-Base interactions energy: -454.363 where: short stacking energy: -199.330 Base-Backbone interact. energy: -0.315 local terms energy: -219.213327 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -65.432 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -625.436869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.436869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.765850 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.277 local terms energy: -196.622795 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -834.478669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.478669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.468129 (E_RNA) where: Base-Base interactions energy: -580.676 where: short stacking energy: -264.042 Base-Backbone interact. energy: -0.178 local terms energy: -256.614072 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -76.708 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -793.195094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.195094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.679075 (E_RNA) where: Base-Base interactions energy: -538.631 where: short stacking energy: -222.678 Base-Backbone interact. energy: -0.185 local terms energy: -254.863657 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -778.821411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.821411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.269894 (E_RNA) where: Base-Base interactions energy: -547.491 where: short stacking energy: -244.538 Base-Backbone interact. energy: 0.164 local terms energy: -231.942675 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -68.165 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -790.372681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.372681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.494107 (E_RNA) where: Base-Base interactions energy: -542.922 where: short stacking energy: -228.223 Base-Backbone interact. energy: -0.867 local terms energy: -248.705373 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -730.366182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.366182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.824931 (E_RNA) where: Base-Base interactions energy: -501.414 where: short stacking energy: -230.995 Base-Backbone interact. energy: -0.547 local terms energy: -229.863502 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 1.459 (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: 417 Temperature: 1.150000 Total energy: -708.213464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.346944 (E_RNA) where: Base-Base interactions energy: -485.103 where: short stacking energy: -183.920 Base-Backbone interact. energy: 0.384 local terms energy: -224.627587 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 1.133 (S_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: 417 Temperature: 1.200000 Total energy: -676.826048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.826048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.618325 (E_RNA) where: Base-Base interactions energy: -469.674 where: short stacking energy: -192.482 Base-Backbone interact. energy: 3.849 local terms energy: -212.793045 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 1.792 (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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -675.140801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.140801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.036224 (E_RNA) where: Base-Base interactions energy: -473.745 where: short stacking energy: -198.491 Base-Backbone interact. energy: -0.862 local terms energy: -206.429007 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -667.209324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.209324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.830366 (E_RNA) where: Base-Base interactions energy: -456.994 where: short stacking energy: -196.970 Base-Backbone interact. energy: 2.129 local terms energy: -215.965254 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -619.309791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.309791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.687327 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -184.684 Base-Backbone interact. energy: -0.206 local terms energy: -202.027845 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -852.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.106598 (E_RNA) where: Base-Base interactions energy: -580.074 where: short stacking energy: -258.336 Base-Backbone interact. energy: -0.146 local terms energy: -273.885904 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -77.076 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -795.619554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.619554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.439174 (E_RNA) where: Base-Base interactions energy: -541.894 where: short stacking energy: -235.071 Base-Backbone interact. energy: -0.556 local terms energy: -253.989021 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -792.746440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.746440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.437191 (E_RNA) where: Base-Base interactions energy: -543.478 where: short stacking energy: -237.171 Base-Backbone interact. energy: -0.076 local terms energy: -250.883505 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -795.157972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.157972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.767673 (E_RNA) where: Base-Base interactions energy: -552.894 where: short stacking energy: -233.989 Base-Backbone interact. energy: -0.987 local terms energy: -242.887049 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -713.687732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.687732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.125863 (E_RNA) where: Base-Base interactions energy: -506.764 where: short stacking energy: -202.671 Base-Backbone interact. energy: 0.434 local terms energy: -207.795430 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -716.838627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.838627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.536204 (E_RNA) where: Base-Base interactions energy: -494.123 where: short stacking energy: -214.039 Base-Backbone interact. energy: -0.362 local terms energy: -224.050954 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 1.698 (S_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: 418 Temperature: 1.200000 Total energy: -690.292066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.292066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.204359 (E_RNA) where: Base-Base interactions energy: -492.696 where: short stacking energy: -199.820 Base-Backbone interact. energy: -0.333 local terms energy: -199.174503 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -56.007 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -675.249800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.249800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.321397 (E_RNA) where: Base-Base interactions energy: -468.107 where: short stacking energy: -196.074 Base-Backbone interact. energy: -0.574 local terms energy: -208.640456 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -660.546139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.546139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.709782 (E_RNA) where: Base-Base interactions energy: -448.292 where: short stacking energy: -170.473 Base-Backbone interact. energy: -1.331 local terms energy: -213.087195 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -47.454 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -636.124309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.124309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138238 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.640 local terms energy: -193.545838 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -852.894440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.894440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.759783 (E_RNA) where: Base-Base interactions energy: -585.043 where: short stacking energy: -270.519 Base-Backbone interact. energy: -3.031 local terms energy: -266.686143 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -80.586 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -839.019816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.019816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.301622 (E_RNA) where: Base-Base interactions energy: -585.355 where: short stacking energy: -264.368 Base-Backbone interact. energy: 0.795 local terms energy: -255.741857 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -770.979990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.979990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.255341 (E_RNA) where: Base-Base interactions energy: -534.168 where: short stacking energy: -213.492 Base-Backbone interact. energy: -0.815 local terms energy: -236.272556 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -767.416308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.416308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.362919 (E_RNA) where: Base-Base interactions energy: -535.113 where: short stacking energy: -231.788 Base-Backbone interact. energy: -2.228 local terms energy: -233.021774 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -70.816 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: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -709.358336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.358336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.178107 (E_RNA) where: Base-Base interactions energy: -499.510 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.263 local terms energy: -210.404905 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -743.752052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.752052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.027380 (E_RNA) where: Base-Base interactions energy: -520.861 where: short stacking energy: -217.402 Base-Backbone interact. energy: -0.306 local terms energy: -223.860110 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -719.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.383203 (E_RNA) where: Base-Base interactions energy: -503.477 where: short stacking energy: -210.322 Base-Backbone interact. energy: -0.588 local terms energy: -219.318546 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 3.494 (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: 419 Temperature: 1.250000 Total energy: -682.192225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.192225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.268815 (E_RNA) where: Base-Base interactions energy: -465.327 where: short stacking energy: -194.349 Base-Backbone interact. energy: -0.346 local terms energy: -218.595690 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -51.172 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -645.614007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.614007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.622970 (E_RNA) where: Base-Base interactions energy: -461.030 where: short stacking energy: -189.566 Base-Backbone interact. energy: -1.062 local terms energy: -186.531595 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: 3.009 (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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -593.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.545007 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.800 local terms energy: -188.879632 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -827.407981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.407981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.543778 (E_RNA) where: Base-Base interactions energy: -574.165 where: short stacking energy: -258.529 Base-Backbone interact. energy: 3.073 local terms energy: -258.452255 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -75.267 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -818.016807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.016807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.989516 (E_RNA) where: Base-Base interactions energy: -574.694 where: short stacking energy: -236.979 Base-Backbone interact. energy: -0.118 local terms energy: -245.177570 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -68.219 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -816.014283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.014283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.961351 (E_RNA) where: Base-Base interactions energy: -565.722 where: short stacking energy: -225.810 Base-Backbone interact. energy: -1.060 local terms energy: -252.178468 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -71.225 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -762.977078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.977078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.590280 (E_RNA) where: Base-Base interactions energy: -541.294 where: short stacking energy: -218.556 Base-Backbone interact. energy: 0.734 local terms energy: -223.030545 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -57.060 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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -744.835826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.835826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.183798 (E_RNA) where: Base-Base interactions energy: -526.189 where: short stacking energy: -225.918 Base-Backbone interact. energy: 0.323 local terms energy: -220.318487 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -705.793347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.793347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.521966 (E_RNA) where: Base-Base interactions energy: -480.505 where: short stacking energy: -203.097 Base-Backbone interact. energy: -0.546 local terms energy: -225.471582 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -686.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.234558 (E_RNA) where: Base-Base interactions energy: -482.205 where: short stacking energy: -206.169 Base-Backbone interact. energy: -0.479 local terms energy: -204.551085 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -688.842194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.842194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.295924 (E_RNA) where: Base-Base interactions energy: -462.862 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.408 local terms energy: -229.025959 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -59.730 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -651.777774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.777774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.091506 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -182.837 Base-Backbone interact. energy: -0.263 local terms energy: -216.256254 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -55.537 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -597.980157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073758 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.953 local terms energy: -178.278851 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -849.855152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.855152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.692855 (E_RNA) where: Base-Base interactions energy: -586.237 where: short stacking energy: -264.035 Base-Backbone interact. energy: -0.357 local terms energy: -265.099236 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -821.619475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.619475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.461575 (E_RNA) where: Base-Base interactions energy: -574.230 where: short stacking energy: -238.204 Base-Backbone interact. energy: -0.501 local terms energy: -248.730581 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -800.782288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.782288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.479463 (E_RNA) where: Base-Base interactions energy: -551.531 where: short stacking energy: -234.456 Base-Backbone interact. energy: -0.144 local terms energy: -250.803621 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -65.144 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -748.224108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.224108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.082276 (E_RNA) where: Base-Base interactions energy: -516.048 where: short stacking energy: -225.036 Base-Backbone interact. energy: -0.577 local terms energy: -233.457243 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -62.799 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -717.991692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.991692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.747403 (E_RNA) where: Base-Base interactions energy: -492.805 where: short stacking energy: -206.773 Base-Backbone interact. energy: 0.908 local terms energy: -226.850372 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -63.425 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -718.367902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.367902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.032612 (E_RNA) where: Base-Base interactions energy: -496.956 where: short stacking energy: -203.964 Base-Backbone interact. energy: -0.136 local terms energy: -221.940519 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -673.948680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.948680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.660711 (E_RNA) where: Base-Base interactions energy: -471.847 where: short stacking energy: -178.082 Base-Backbone interact. energy: -0.254 local terms energy: -202.560051 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -671.485363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.485363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.780248 (E_RNA) where: Base-Base interactions energy: -456.189 where: short stacking energy: -197.017 Base-Backbone interact. energy: -0.054 local terms energy: -216.537099 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -641.569675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.569675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.812646 (E_RNA) where: Base-Base interactions energy: -453.220 where: short stacking energy: -188.783 Base-Backbone interact. energy: -1.296 local terms energy: -190.297438 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -584.756760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600178 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.816 local terms energy: -188.150153 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -844.351557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.351557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.229667 (E_RNA) where: Base-Base interactions energy: -582.563 where: short stacking energy: -256.590 Base-Backbone interact. energy: -0.640 local terms energy: -263.026813 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -820.712521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.712521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.236271 (E_RNA) where: Base-Base interactions energy: -566.106 where: short stacking energy: -237.023 Base-Backbone interact. energy: -0.158 local terms energy: -255.972047 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -73.741 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -832.668570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.668570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.874456 (E_RNA) where: Base-Base interactions energy: -580.583 where: short stacking energy: -239.192 Base-Backbone interact. energy: -1.269 local terms energy: -252.022100 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -772.964794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.431338 (E_RNA) where: Base-Base interactions energy: -528.615 where: short stacking energy: -221.727 Base-Backbone interact. energy: -0.324 local terms energy: -246.491984 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -67.225 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -748.751397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.751397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.191172 (E_RNA) where: Base-Base interactions energy: -515.526 where: short stacking energy: -212.477 Base-Backbone interact. energy: 0.072 local terms energy: -233.737840 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -62.404 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -715.921861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.921861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.530213 (E_RNA) where: Base-Base interactions energy: -485.249 where: short stacking energy: -202.308 Base-Backbone interact. energy: -0.999 local terms energy: -230.282384 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -56.724 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -695.671177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.671177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.997284 (E_RNA) where: Base-Base interactions energy: -491.820 where: short stacking energy: -193.540 Base-Backbone interact. energy: -1.085 local terms energy: -203.092035 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -671.411889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.411889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.139026 (E_RNA) where: Base-Base interactions energy: -456.994 where: short stacking energy: -183.675 Base-Backbone interact. energy: 2.639 local terms energy: -219.783987 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -57.181 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -652.354828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.354828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.416081 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -178.979 Base-Backbone interact. energy: -1.426 local terms energy: -217.518519 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -56.150 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -577.819993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819624 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -170.253 Base-Backbone interact. energy: 0.870 local terms energy: -145.793009 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -30.530 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -846.888112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.888112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.810069 (E_RNA) where: Base-Base interactions energy: -581.313 where: short stacking energy: -264.657 Base-Backbone interact. energy: -0.937 local terms energy: -266.559733 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -78.372 Dist. restrs. and SS energy: 1.922 (S_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: 423 Temperature: 0.950000 Total energy: -823.295028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.295028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.663594 (E_RNA) where: Base-Base interactions energy: -567.726 where: short stacking energy: -242.865 Base-Backbone interact. energy: -0.805 local terms energy: -256.132228 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -75.218 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -822.606762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.606762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.333056 (E_RNA) where: Base-Base interactions energy: -568.455 where: short stacking energy: -227.031 Base-Backbone interact. energy: 0.085 local terms energy: -255.962873 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -747.758825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.758825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.497787 (E_RNA) where: Base-Base interactions energy: -516.437 where: short stacking energy: -210.536 Base-Backbone interact. energy: -0.858 local terms energy: -232.203284 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: 1.739 (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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -750.275983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.275983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.907471 (E_RNA) where: Base-Base interactions energy: -512.014 where: short stacking energy: -216.400 Base-Backbone interact. energy: -0.223 local terms energy: -239.670102 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -736.505423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.505423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.642211 (E_RNA) where: Base-Base interactions energy: -502.289 where: short stacking energy: -211.477 Base-Backbone interact. energy: -1.373 local terms energy: -236.980268 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -64.031 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -687.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.778344 (E_RNA) where: Base-Base interactions energy: -480.694 where: short stacking energy: -189.489 Base-Backbone interact. energy: 0.773 local terms energy: -208.857588 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -45.678 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -698.262871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.262871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.912398 (E_RNA) where: Base-Base interactions energy: -489.332 where: short stacking energy: -213.977 Base-Backbone interact. energy: -1.435 local terms energy: -209.145410 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -661.243037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.243037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.806444 (E_RNA) where: Base-Base interactions energy: -455.680 where: short stacking energy: -187.715 Base-Backbone interact. energy: -0.903 local terms energy: -207.223651 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -58.878 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -608.505007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.505007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081228 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -162.572 Base-Backbone interact. energy: -1.095 local terms energy: -176.069851 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -834.458946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.458946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.598961 (E_RNA) where: Base-Base interactions energy: -574.180 where: short stacking energy: -237.109 Base-Backbone interact. energy: -0.321 local terms energy: -261.098265 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -811.422005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.422005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.158044 (E_RNA) where: Base-Base interactions energy: -570.866 where: short stacking energy: -242.834 Base-Backbone interact. energy: -0.191 local terms energy: -242.100662 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -770.463326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.463326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.102810 (E_RNA) where: Base-Base interactions energy: -539.716 where: short stacking energy: -236.117 Base-Backbone interact. energy: -1.752 local terms energy: -230.635063 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -771.047992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.047992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.026793 (E_RNA) where: Base-Base interactions energy: -557.792 where: short stacking energy: -236.363 Base-Backbone interact. energy: -0.175 local terms energy: -215.059314 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -751.896406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.896406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.859158 (E_RNA) where: Base-Base interactions energy: -513.041 where: short stacking energy: -234.238 Base-Backbone interact. energy: 2.185 local terms energy: -243.002565 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -69.378 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -726.526278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.526278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.851448 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -211.436 Base-Backbone interact. energy: -1.322 local terms energy: -231.312224 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -54.550 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -729.861242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.861242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.683236 (E_RNA) where: Base-Base interactions energy: -508.969 where: short stacking energy: -212.748 Base-Backbone interact. energy: -0.131 local terms energy: -222.582854 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -685.836210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.836210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.602714 (E_RNA) where: Base-Base interactions energy: -470.435 where: short stacking energy: -181.143 Base-Backbone interact. energy: -0.573 local terms energy: -215.594913 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -50.906 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -647.183916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.183916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.786739 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -181.145 Base-Backbone interact. energy: -1.102 local terms energy: -206.359065 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -53.783 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -648.691630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.691630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.217802 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -179.229 Base-Backbone interact. energy: -1.147 local terms energy: -206.465288 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -818.369288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.369288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.674092 (E_RNA) where: Base-Base interactions energy: -566.185 where: short stacking energy: -233.117 Base-Backbone interact. energy: -0.335 local terms energy: -254.154276 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -817.501100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.501100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.834483 (E_RNA) where: Base-Base interactions energy: -563.854 where: short stacking energy: -261.903 Base-Backbone interact. energy: -0.423 local terms energy: -255.557737 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -74.471 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -749.253177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.253177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.545027 (E_RNA) where: Base-Base interactions energy: -513.282 where: short stacking energy: -217.122 Base-Backbone interact. energy: -0.167 local terms energy: -238.096551 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -743.485234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.485234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.037819 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -223.643 Base-Backbone interact. energy: 1.171 local terms energy: -223.046358 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -758.818888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.818888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.510540 (E_RNA) where: Base-Base interactions energy: -536.276 where: short stacking energy: -221.357 Base-Backbone interact. energy: -0.501 local terms energy: -222.733423 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -741.692670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.692670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.176209 (E_RNA) where: Base-Base interactions energy: -496.773 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.703 local terms energy: -245.700101 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -699.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.998995 (E_RNA) where: Base-Base interactions energy: -483.268 where: short stacking energy: -195.622 Base-Backbone interact. energy: -0.388 local terms energy: -218.342919 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -663.497292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.497292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.476215 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -184.587 Base-Backbone interact. energy: -0.492 local terms energy: -232.100810 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -51.964 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -674.267917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.267917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.209119 (E_RNA) where: Base-Base interactions energy: -473.645 where: short stacking energy: -188.112 Base-Backbone interact. energy: 1.893 local terms energy: -206.456758 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -660.261462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.261462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.891417 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -187.730 Base-Backbone interact. energy: -0.791 local terms energy: -207.245556 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -840.346628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.346628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.192877 (E_RNA) where: Base-Base interactions energy: -567.570 where: short stacking energy: -247.490 Base-Backbone interact. energy: -0.030 local terms energy: -274.592848 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -805.563576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.563576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.704621 (E_RNA) where: Base-Base interactions energy: -554.770 where: short stacking energy: -239.972 Base-Backbone interact. energy: -0.624 local terms energy: -251.310072 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -769.146371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.146371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.462848 (E_RNA) where: Base-Base interactions energy: -521.155 where: short stacking energy: -216.179 Base-Backbone interact. energy: 1.157 local terms energy: -251.464375 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 2.316 (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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -757.731530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.731530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.948267 (E_RNA) where: Base-Base interactions energy: -504.223 where: short stacking energy: -204.859 Base-Backbone interact. energy: -0.438 local terms energy: -253.287106 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -740.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.521468 (E_RNA) where: Base-Base interactions energy: -495.309 where: short stacking energy: -207.901 Base-Backbone interact. energy: -1.004 local terms energy: -246.208349 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 1.625 (S_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: 426 Temperature: 1.150000 Total energy: -730.525180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.525180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.930780 (E_RNA) where: Base-Base interactions energy: -519.289 where: short stacking energy: -198.008 Base-Backbone interact. energy: 1.052 local terms energy: -213.693906 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -63.735 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: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -696.453404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.453404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.917041 (E_RNA) where: Base-Base interactions energy: -513.729 where: short stacking energy: -185.607 Base-Backbone interact. energy: 1.462 local terms energy: -185.649567 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -44.498 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -654.459676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.459676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.176945 (E_RNA) where: Base-Base interactions energy: -461.163 where: short stacking energy: -183.466 Base-Backbone interact. energy: -0.449 local terms energy: -193.564416 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -648.653596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.653596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.710715 (E_RNA) where: Base-Base interactions energy: -449.516 where: short stacking energy: -183.089 Base-Backbone interact. energy: 2.646 local terms energy: -203.841402 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -51.968 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -646.131623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.131623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.810910 (E_RNA) where: Base-Base interactions energy: -459.886 where: short stacking energy: -183.339 Base-Backbone interact. energy: -0.782 local terms energy: -186.143187 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -45.506 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -824.287568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.287568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.842184 (E_RNA) where: Base-Base interactions energy: -558.770 where: short stacking energy: -243.904 Base-Backbone interact. energy: -0.792 local terms energy: -266.280193 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -812.364627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.364627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.082393 (E_RNA) where: Base-Base interactions energy: -560.831 where: short stacking energy: -237.450 Base-Backbone interact. energy: -0.642 local terms energy: -252.608855 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -774.043748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.043748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.889106 (E_RNA) where: Base-Base interactions energy: -535.001 where: short stacking energy: -221.129 Base-Backbone interact. energy: -0.194 local terms energy: -240.693962 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: 1.845 (S_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: 427 Temperature: 1.050000 Total energy: -756.794022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.794022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.652922 (E_RNA) where: Base-Base interactions energy: -513.469 where: short stacking energy: -219.258 Base-Backbone interact. energy: -0.748 local terms energy: -244.436251 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -728.832998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.832998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.832157 (E_RNA) where: Base-Base interactions energy: -487.352 where: short stacking energy: -205.607 Base-Backbone interact. energy: -0.457 local terms energy: -243.022862 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -63.258 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: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -730.483412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.483412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.414147 (E_RNA) where: Base-Base interactions energy: -509.426 where: short stacking energy: -203.647 Base-Backbone interact. energy: -1.002 local terms energy: -220.986199 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -54.750 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -695.210856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.210856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.367239 (E_RNA) where: Base-Base interactions energy: -493.173 where: short stacking energy: -221.716 Base-Backbone interact. energy: 2.137 local terms energy: -210.330950 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -59.587 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -660.524889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.524889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.473018 (E_RNA) where: Base-Base interactions energy: -443.862 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.120 local terms energy: -217.491247 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -56.782 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -668.088694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.088694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.884858 (E_RNA) where: Base-Base interactions energy: -476.017 where: short stacking energy: -189.588 Base-Backbone interact. energy: -0.505 local terms energy: -192.363503 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -640.435298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.435298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.228926 (E_RNA) where: Base-Base interactions energy: -457.581 where: short stacking energy: -192.020 Base-Backbone interact. energy: -0.599 local terms energy: -184.048608 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.747 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -837.820314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.820314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.628274 (E_RNA) where: Base-Base interactions energy: -567.151 where: short stacking energy: -230.241 Base-Backbone interact. energy: -1.412 local terms energy: -271.065532 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -65.565 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -809.620081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.620081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.335576 (E_RNA) where: Base-Base interactions energy: -553.588 where: short stacking energy: -233.390 Base-Backbone interact. energy: -0.653 local terms energy: -257.093828 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -71.721 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -771.899681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.899681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.820145 (E_RNA) where: Base-Base interactions energy: -518.369 where: short stacking energy: -225.519 Base-Backbone interact. energy: -0.069 local terms energy: -255.381842 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -66.836 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -753.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.815113 (E_RNA) where: Base-Base interactions energy: -512.761 where: short stacking energy: -208.190 Base-Backbone interact. energy: 0.135 local terms energy: -242.188931 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -60.222 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -737.693253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.693253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.976239 (E_RNA) where: Base-Base interactions energy: -509.042 where: short stacking energy: -211.229 Base-Backbone interact. energy: -0.340 local terms energy: -230.594273 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -60.637 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -721.745143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.745143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.955622 (E_RNA) where: Base-Base interactions energy: -505.491 where: short stacking energy: -190.005 Base-Backbone interact. energy: -1.538 local terms energy: -214.926317 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -710.314763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.314763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.748488 (E_RNA) where: Base-Base interactions energy: -482.034 where: short stacking energy: -197.202 Base-Backbone interact. energy: 0.589 local terms energy: -233.303878 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 4.434 (S_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: 428 Temperature: 1.250000 Total energy: -682.394153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.394153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.887497 (E_RNA) where: Base-Base interactions energy: -484.293 where: short stacking energy: -199.170 Base-Backbone interact. energy: -0.357 local terms energy: -198.237492 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -52.195 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: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -639.430228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.430228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.423246 (E_RNA) where: Base-Base interactions energy: -443.091 where: short stacking energy: -183.791 Base-Backbone interact. energy: -0.707 local terms energy: -196.625346 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -54.603 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -645.451671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.451671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.497008 (E_RNA) where: Base-Base interactions energy: -454.333 where: short stacking energy: -186.319 Base-Backbone interact. energy: -0.223 local terms energy: -191.941183 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -45.372 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -816.563410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.563410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.483127 (E_RNA) where: Base-Base interactions energy: -559.256 where: short stacking energy: -230.371 Base-Backbone interact. energy: -0.187 local terms energy: -258.039983 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -791.286209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.286209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.706677 (E_RNA) where: Base-Base interactions energy: -530.423 where: short stacking energy: -228.852 Base-Backbone interact. energy: -1.224 local terms energy: -261.059656 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -67.691 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -779.746140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.746140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.491528 (E_RNA) where: Base-Base interactions energy: -525.459 where: short stacking energy: -234.234 Base-Backbone interact. energy: -0.092 local terms energy: -255.941121 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -740.519150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.519150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.790225 (E_RNA) where: Base-Base interactions energy: -509.675 where: short stacking energy: -218.001 Base-Backbone interact. energy: -0.457 local terms energy: -230.658500 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -723.857752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.857752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.047972 (E_RNA) where: Base-Base interactions energy: -496.289 where: short stacking energy: -203.622 Base-Backbone interact. energy: -0.299 local terms energy: -228.460172 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -716.382708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.382708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.025331 (E_RNA) where: Base-Base interactions energy: -501.590 where: short stacking energy: -195.506 Base-Backbone interact. energy: -0.211 local terms energy: -215.224558 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -710.460442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.460442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.587608 (E_RNA) where: Base-Base interactions energy: -504.007 where: short stacking energy: -201.450 Base-Backbone interact. energy: -1.326 local terms energy: -206.254200 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -670.282070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.843347 (E_RNA) where: Base-Base interactions energy: -455.840 where: short stacking energy: -196.884 Base-Backbone interact. energy: 1.409 local terms energy: -217.412149 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -649.835299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.206502 (E_RNA) where: Base-Base interactions energy: -461.912 where: short stacking energy: -202.636 Base-Backbone interact. energy: -1.321 local terms energy: -187.972951 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -648.802245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.802245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.280784 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -168.977 Base-Backbone interact. energy: 0.359 local terms energy: -205.982780 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.826 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -832.040346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.040346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.420690 (E_RNA) where: Base-Base interactions energy: -569.407 where: short stacking energy: -232.716 Base-Backbone interact. energy: -0.220 local terms energy: -263.793570 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -70.324 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -785.844714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.844714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.736190 (E_RNA) where: Base-Base interactions energy: -538.500 where: short stacking energy: -212.203 Base-Backbone interact. energy: -1.211 local terms energy: -247.024887 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -776.497232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.497232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.086905 (E_RNA) where: Base-Base interactions energy: -532.567 where: short stacking energy: -238.522 Base-Backbone interact. energy: -0.381 local terms energy: -245.138939 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -68.679 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -749.111355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.111355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.522171 (E_RNA) where: Base-Base interactions energy: -514.730 where: short stacking energy: -219.595 Base-Backbone interact. energy: -0.874 local terms energy: -233.918053 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -731.597912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.597912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.064509 (E_RNA) where: Base-Base interactions energy: -510.212 where: short stacking energy: -207.558 Base-Backbone interact. energy: 1.744 local terms energy: -224.596810 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -60.554 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -707.338435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.338435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.595376 (E_RNA) where: Base-Base interactions energy: -476.783 where: short stacking energy: -219.819 Base-Backbone interact. energy: -0.647 local terms energy: -234.166113 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -711.519850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.519850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.796028 (E_RNA) where: Base-Base interactions energy: -500.890 where: short stacking energy: -212.902 Base-Backbone interact. energy: -1.147 local terms energy: -209.758957 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -701.126375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.126375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.228382 (E_RNA) where: Base-Base interactions energy: -480.384 where: short stacking energy: -195.653 Base-Backbone interact. energy: 1.358 local terms energy: -223.202004 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -56.201 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -676.960717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.960717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.971145 (E_RNA) where: Base-Base interactions energy: -475.795 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.492 local terms energy: -201.684429 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -622.821956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.821956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.648855 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -174.639 Base-Backbone interact. energy: 0.187 local terms energy: -189.544625 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -833.667707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.667707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.304113 (E_RNA) where: Base-Base interactions energy: -577.270 where: short stacking energy: -238.106 Base-Backbone interact. energy: -0.461 local terms energy: -257.572962 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -820.705400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.705400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.497624 (E_RNA) where: Base-Base interactions energy: -565.288 where: short stacking energy: -263.442 Base-Backbone interact. energy: -0.328 local terms energy: -256.881051 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -73.510 Dist. restrs. and SS energy: 1.792 (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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -771.770559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.770559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.784593 (E_RNA) where: Base-Base interactions energy: -538.270 where: short stacking energy: -219.407 Base-Backbone interact. energy: -0.302 local terms energy: -235.212215 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -758.023588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.023588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.597546 (E_RNA) where: Base-Base interactions energy: -525.612 where: short stacking energy: -219.845 Base-Backbone interact. energy: -1.566 local terms energy: -234.419542 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -61.089 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -748.913437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.913437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.869383 (E_RNA) where: Base-Base interactions energy: -516.321 where: short stacking energy: -233.971 Base-Backbone interact. energy: 0.004 local terms energy: -233.553271 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -65.857 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: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -703.730888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.730888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.554338 (E_RNA) where: Base-Base interactions energy: -478.830 where: short stacking energy: -215.999 Base-Backbone interact. energy: -0.036 local terms energy: -229.688795 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -690.108602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.108602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.466805 (E_RNA) where: Base-Base interactions energy: -479.775 where: short stacking energy: -202.719 Base-Backbone interact. energy: 1.936 local terms energy: -213.627302 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -61.735 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: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -680.869670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.869670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.330089 (E_RNA) where: Base-Base interactions energy: -486.676 where: short stacking energy: -194.183 Base-Backbone interact. energy: -0.455 local terms energy: -194.199094 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -662.843553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.843553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.075211 (E_RNA) where: Base-Base interactions energy: -462.453 where: short stacking energy: -181.401 Base-Backbone interact. energy: -0.711 local terms energy: -200.911515 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -629.973885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.973885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899420 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -172.779 Base-Backbone interact. energy: 3.600 local terms energy: -210.886377 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -846.021009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.021009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.589971 (E_RNA) where: Base-Base interactions energy: -586.490 where: short stacking energy: -245.917 Base-Backbone interact. energy: -0.187 local terms energy: -260.913863 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -70.794 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: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -791.965328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.965328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.036870 (E_RNA) where: Base-Base interactions energy: -542.025 where: short stacking energy: -241.770 Base-Backbone interact. energy: -0.345 local terms energy: -251.666791 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -783.514082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.514082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.678634 (E_RNA) where: Base-Base interactions energy: -530.784 where: short stacking energy: -233.809 Base-Backbone interact. energy: -0.202 local terms energy: -253.692630 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -69.855 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -758.300370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.300370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.965862 (E_RNA) where: Base-Base interactions energy: -523.141 where: short stacking energy: -210.066 Base-Backbone interact. energy: -0.436 local terms energy: -238.388929 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -728.956930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.956930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.152743 (E_RNA) where: Base-Base interactions energy: -501.707 where: short stacking energy: -230.735 Base-Backbone interact. energy: -0.750 local terms energy: -228.695984 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -734.328158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.328158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.865548 (E_RNA) where: Base-Base interactions energy: -510.972 where: short stacking energy: -214.041 Base-Backbone interact. energy: 1.609 local terms energy: -225.502947 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -695.016636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.016636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.536282 (E_RNA) where: Base-Base interactions energy: -488.272 where: short stacking energy: -205.256 Base-Backbone interact. energy: -0.209 local terms energy: -207.055062 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -679.250363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.250363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.884583 (E_RNA) where: Base-Base interactions energy: -476.947 where: short stacking energy: -185.290 Base-Backbone interact. energy: -0.723 local terms energy: -202.214431 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -51.543 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -671.354236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.354236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.055823 (E_RNA) where: Base-Base interactions energy: -461.459 where: short stacking energy: -201.295 Base-Backbone interact. energy: -1.726 local terms energy: -210.870668 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -623.594293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.594293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.771224 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -181.744 Base-Backbone interact. energy: -1.063 local terms energy: -181.068094 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -848.618190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.618190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.637675 (E_RNA) where: Base-Base interactions energy: -579.641 where: short stacking energy: -249.666 Base-Backbone interact. energy: 0.012 local terms energy: -271.008594 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -76.783 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -805.808054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.808054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.605270 (E_RNA) where: Base-Base interactions energy: -562.075 where: short stacking energy: -244.844 Base-Backbone interact. energy: -0.169 local terms energy: -245.361576 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -782.455958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.455958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.008014 (E_RNA) where: Base-Base interactions energy: -532.827 where: short stacking energy: -224.386 Base-Backbone interact. energy: -1.206 local terms energy: -249.975432 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -63.303 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -753.716589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.716589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.917046 (E_RNA) where: Base-Base interactions energy: -517.986 where: short stacking energy: -215.065 Base-Backbone interact. energy: 1.705 local terms energy: -240.636588 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -63.367 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -736.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.350416 (E_RNA) where: Base-Base interactions energy: -507.349 where: short stacking energy: -209.901 Base-Backbone interact. energy: -0.321 local terms energy: -229.680027 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -64.731 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -745.431861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.431861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.647577 (E_RNA) where: Base-Base interactions energy: -510.159 where: short stacking energy: -226.444 Base-Backbone interact. energy: 0.058 local terms energy: -236.547278 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -696.151415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.151415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.611183 (E_RNA) where: Base-Base interactions energy: -481.360 where: short stacking energy: -187.439 Base-Backbone interact. energy: -0.196 local terms energy: -215.054560 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -671.852588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.852588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.086327 (E_RNA) where: Base-Base interactions energy: -474.337 where: short stacking energy: -178.754 Base-Backbone interact. energy: 0.712 local terms energy: -198.461683 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -656.834776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.834776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.705484 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -184.930 Base-Backbone interact. energy: -0.432 local terms energy: -209.769869 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -633.715244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.715244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.765804 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -184.400 Base-Backbone interact. energy: -0.634 local terms energy: -202.769178 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -53.612 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -831.244292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.244292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.629889 (E_RNA) where: Base-Base interactions energy: -573.743 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.902 local terms energy: -257.985041 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -798.637182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.637182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.170063 (E_RNA) where: Base-Base interactions energy: -550.667 where: short stacking energy: -249.905 Base-Backbone interact. energy: 2.462 local terms energy: -251.965493 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -71.663 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -783.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.313684 (E_RNA) where: Base-Base interactions energy: -541.162 where: short stacking energy: -230.366 Base-Backbone interact. energy: -0.666 local terms energy: -244.485338 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -70.750 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: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -767.292717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.292717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.608577 (E_RNA) where: Base-Base interactions energy: -532.873 where: short stacking energy: -224.313 Base-Backbone interact. energy: 0.017 local terms energy: -234.753005 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -764.525868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.525868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.504165 (E_RNA) where: Base-Base interactions energy: -536.843 where: short stacking energy: -214.602 Base-Backbone interact. energy: 0.310 local terms energy: -229.971377 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -721.285133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.285133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.599145 (E_RNA) where: Base-Base interactions energy: -495.364 where: short stacking energy: -204.437 Base-Backbone interact. energy: -0.236 local terms energy: -225.998511 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -694.543898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.543898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.570446 (E_RNA) where: Base-Base interactions energy: -491.272 where: short stacking energy: -216.007 Base-Backbone interact. energy: -0.810 local terms energy: -205.488660 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -692.158341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.158341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.904381 (E_RNA) where: Base-Base interactions energy: -486.521 where: short stacking energy: -205.009 Base-Backbone interact. energy: -0.356 local terms energy: -207.027943 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -59.923 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -664.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.541215 (E_RNA) where: Base-Base interactions energy: -459.441 where: short stacking energy: -188.286 Base-Backbone interact. energy: 1.748 local terms energy: -208.848837 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -53.522 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: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -623.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.540641 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -186.665 Base-Backbone interact. energy: -1.294 local terms energy: -198.338589 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.189 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -845.255535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.255535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.815733 (E_RNA) where: Base-Base interactions energy: -601.537 where: short stacking energy: -253.007 Base-Backbone interact. energy: -0.597 local terms energy: -244.682435 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -70.042 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -804.588758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.588758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.494744 (E_RNA) where: Base-Base interactions energy: -556.448 where: short stacking energy: -242.981 Base-Backbone interact. energy: -0.171 local terms energy: -249.876229 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -785.410452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.410452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.487800 (E_RNA) where: Base-Base interactions energy: -535.246 where: short stacking energy: -234.333 Base-Backbone interact. energy: -1.089 local terms energy: -252.152584 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -749.252260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.252260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.297514 (E_RNA) where: Base-Base interactions energy: -508.152 where: short stacking energy: -219.676 Base-Backbone interact. energy: -0.321 local terms energy: -243.824918 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -752.282992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.282992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.494030 (E_RNA) where: Base-Base interactions energy: -509.474 where: short stacking energy: -210.707 Base-Backbone interact. energy: -0.657 local terms energy: -244.363333 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -689.651852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.651852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.338440 (E_RNA) where: Base-Base interactions energy: -474.094 where: short stacking energy: -202.888 Base-Backbone interact. energy: -0.935 local terms energy: -215.309138 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -58.654 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -694.695445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.695445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.301540 (E_RNA) where: Base-Base interactions energy: -483.372 where: short stacking energy: -212.989 Base-Backbone interact. energy: -0.248 local terms energy: -211.682433 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -693.815633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.815633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.786780 (E_RNA) where: Base-Base interactions energy: -467.923 where: short stacking energy: -200.053 Base-Backbone interact. energy: -0.182 local terms energy: -226.681383 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -64.297 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -673.506945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.506945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.828843 (E_RNA) where: Base-Base interactions energy: -469.286 where: short stacking energy: -195.208 Base-Backbone interact. energy: -0.432 local terms energy: -205.110537 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 1.322 (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: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -626.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.833203 (E_RNA) where: Base-Base interactions energy: -440.375 where: short stacking energy: -174.179 Base-Backbone interact. energy: 0.345 local terms energy: -187.802469 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.630 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -842.229013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.229013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.382292 (E_RNA) where: Base-Base interactions energy: -594.715 where: short stacking energy: -239.420 Base-Backbone interact. energy: -0.226 local terms energy: -248.441286 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: 1.153 (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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -809.581967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.311134 (E_RNA) where: Base-Base interactions energy: -551.903 where: short stacking energy: -242.342 Base-Backbone interact. energy: -0.912 local terms energy: -258.496727 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -76.302 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: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -794.404661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.404661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.722867 (E_RNA) where: Base-Base interactions energy: -535.112 where: short stacking energy: -238.292 Base-Backbone interact. energy: -1.455 local terms energy: -261.155911 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -74.822 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -770.083664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.083664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.286566 (E_RNA) where: Base-Base interactions energy: -523.457 where: short stacking energy: -215.893 Base-Backbone interact. energy: -0.651 local terms energy: -248.178641 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -69.007 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -745.646505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.646505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.740681 (E_RNA) where: Base-Base interactions energy: -506.997 where: short stacking energy: -226.227 Base-Backbone interact. energy: 4.848 local terms energy: -244.590925 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -64.888 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -732.063235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.063235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.725483 (E_RNA) where: Base-Base interactions energy: -505.259 where: short stacking energy: -203.733 Base-Backbone interact. energy: 0.242 local terms energy: -227.708702 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -691.966086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.966086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.577626 (E_RNA) where: Base-Base interactions energy: -485.078 where: short stacking energy: -196.110 Base-Backbone interact. energy: -0.397 local terms energy: -207.102725 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -52.896 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -670.945283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.945283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.313701 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -179.135 Base-Backbone interact. energy: -0.334 local terms energy: -194.354592 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -646.383708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.383708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.113529 (E_RNA) where: Base-Base interactions energy: -462.622 where: short stacking energy: -197.154 Base-Backbone interact. energy: 5.069 local terms energy: -190.560523 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 1.730 (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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -627.076701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.076701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.966276 (E_RNA) where: Base-Base interactions energy: -444.851 where: short stacking energy: -188.787 Base-Backbone interact. energy: -0.749 local terms energy: -183.366849 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -840.101331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.101331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.448278 (E_RNA) where: Base-Base interactions energy: -573.893 where: short stacking energy: -250.346 Base-Backbone interact. energy: -1.027 local terms energy: -266.527783 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -807.043023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.043023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.409815 (E_RNA) where: Base-Base interactions energy: -536.507 where: short stacking energy: -246.447 Base-Backbone interact. energy: -0.223 local terms energy: -271.680203 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: 1.367 (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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -784.946272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.946272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.727134 (E_RNA) where: Base-Base interactions energy: -550.463 where: short stacking energy: -247.800 Base-Backbone interact. energy: -0.070 local terms energy: -236.194225 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -69.410 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -754.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.870475 (E_RNA) where: Base-Base interactions energy: -511.582 where: short stacking energy: -210.601 Base-Backbone interact. energy: -1.334 local terms energy: -242.954490 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -64.236 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -740.723825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.723825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.213172 (E_RNA) where: Base-Base interactions energy: -501.587 where: short stacking energy: -218.617 Base-Backbone interact. energy: 0.259 local terms energy: -240.884978 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -61.292 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -734.261794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.261794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.873613 (E_RNA) where: Base-Base interactions energy: -513.151 where: short stacking energy: -213.224 Base-Backbone interact. energy: -0.667 local terms energy: -221.055312 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -63.854 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -686.329634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.329634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.533010 (E_RNA) where: Base-Base interactions energy: -451.254 where: short stacking energy: -192.945 Base-Backbone interact. energy: -0.018 local terms energy: -236.260694 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -680.441317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.441317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.230348 (E_RNA) where: Base-Base interactions energy: -475.055 where: short stacking energy: -192.582 Base-Backbone interact. energy: 4.277 local terms energy: -211.452481 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -674.533416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.533416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.153641 (E_RNA) where: Base-Base interactions energy: -470.036 where: short stacking energy: -188.250 Base-Backbone interact. energy: -0.858 local terms energy: -204.260177 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -53.245 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -636.243775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.243775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.092491 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -178.649 Base-Backbone interact. energy: -0.680 local terms energy: -191.213571 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -840.673995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.673995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.018201 (E_RNA) where: Base-Base interactions energy: -586.053 where: short stacking energy: -251.979 Base-Backbone interact. energy: 0.319 local terms energy: -257.283744 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -800.000653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.000653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.926557 (E_RNA) where: Base-Base interactions energy: -560.931 where: short stacking energy: -249.918 Base-Backbone interact. energy: -0.288 local terms energy: -239.708008 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -62.701 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -788.846572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.846572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.163350 (E_RNA) where: Base-Base interactions energy: -550.712 where: short stacking energy: -223.576 Base-Backbone interact. energy: -0.943 local terms energy: -238.508317 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -768.036821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.036821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.823981 (E_RNA) where: Base-Base interactions energy: -528.688 where: short stacking energy: -245.113 Base-Backbone interact. energy: -1.774 local terms energy: -239.361939 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -61.369 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -741.842201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.842201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.273041 (E_RNA) where: Base-Base interactions energy: -508.409 where: short stacking energy: -220.639 Base-Backbone interact. energy: 4.187 local terms energy: -239.051796 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -61.319 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -728.719528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.719528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.587164 (E_RNA) where: Base-Base interactions energy: -486.456 where: short stacking energy: -200.045 Base-Backbone interact. energy: -1.337 local terms energy: -242.793979 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -57.510 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -706.912814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.912814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.899363 (E_RNA) where: Base-Base interactions energy: -475.568 where: short stacking energy: -191.748 Base-Backbone interact. energy: -0.951 local terms energy: -231.380684 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -58.440 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -683.140104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.140104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.080135 (E_RNA) where: Base-Base interactions energy: -472.371 where: short stacking energy: -201.556 Base-Backbone interact. energy: -0.354 local terms energy: -211.355351 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -683.481659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.481659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.181339 (E_RNA) where: Base-Base interactions energy: -475.949 where: short stacking energy: -200.228 Base-Backbone interact. energy: -0.386 local terms energy: -207.846296 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -664.274009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.274009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.890928 (E_RNA) where: Base-Base interactions energy: -470.791 where: short stacking energy: -197.812 Base-Backbone interact. energy: -0.485 local terms energy: -195.614595 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -51.843 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -808.141727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.141727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.472483 (E_RNA) where: Base-Base interactions energy: -553.271 where: short stacking energy: -231.444 Base-Backbone interact. energy: -0.899 local terms energy: -258.301786 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -67.067 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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -805.304765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.304765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.565956 (E_RNA) where: Base-Base interactions energy: -552.945 where: short stacking energy: -226.781 Base-Backbone interact. energy: -0.826 local terms energy: -252.795299 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -820.897972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.897972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.476248 (E_RNA) where: Base-Base interactions energy: -579.918 where: short stacking energy: -246.381 Base-Backbone interact. energy: -0.712 local terms energy: -241.846399 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -67.426 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -760.167536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.167536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.414425 (E_RNA) where: Base-Base interactions energy: -522.274 where: short stacking energy: -224.977 Base-Backbone interact. energy: 0.352 local terms energy: -239.492202 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -749.211418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.211418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.916320 (E_RNA) where: Base-Base interactions energy: -525.810 where: short stacking energy: -228.987 Base-Backbone interact. energy: -0.378 local terms energy: -224.728564 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -730.125290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.125290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.560582 (E_RNA) where: Base-Base interactions energy: -509.407 where: short stacking energy: -212.067 Base-Backbone interact. energy: -0.433 local terms energy: -220.720999 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -61.318 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -707.049092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.049092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.459406 (E_RNA) where: Base-Base interactions energy: -487.998 where: short stacking energy: -210.713 Base-Backbone interact. energy: 0.291 local terms energy: -220.751825 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -680.574580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.574580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.875774 (E_RNA) where: Base-Base interactions energy: -469.594 where: short stacking energy: -191.445 Base-Backbone interact. energy: -2.060 local terms energy: -211.221720 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -65.563 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -669.857545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.857545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.046312 (E_RNA) where: Base-Base interactions energy: -470.215 where: short stacking energy: -198.690 Base-Backbone interact. energy: -0.129 local terms energy: -201.702941 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 2.189 (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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -656.612876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.612876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.468308 (E_RNA) where: Base-Base interactions energy: -463.076 where: short stacking energy: -210.313 Base-Backbone interact. energy: 0.365 local terms energy: -195.757257 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 1.855 (S_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: 440 Temperature: 0.900000 Total energy: -829.860739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.860739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.108403 (E_RNA) where: Base-Base interactions energy: -567.746 where: short stacking energy: -240.974 Base-Backbone interact. energy: -0.381 local terms energy: -263.981574 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -812.071236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.071236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.885637 (E_RNA) where: Base-Base interactions energy: -548.647 where: short stacking energy: -244.089 Base-Backbone interact. energy: -0.139 local terms energy: -267.099732 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -66.782 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -778.604005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.604005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.645652 (E_RNA) where: Base-Base interactions energy: -546.165 where: short stacking energy: -221.516 Base-Backbone interact. energy: -0.256 local terms energy: -234.224066 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -774.711313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.711313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.812117 (E_RNA) where: Base-Base interactions energy: -535.748 where: short stacking energy: -224.383 Base-Backbone interact. energy: -0.488 local terms energy: -240.576493 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 2.101 (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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -732.905069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.905069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.923367 (E_RNA) where: Base-Base interactions energy: -499.275 where: short stacking energy: -207.946 Base-Backbone interact. energy: 1.564 local terms energy: -237.212515 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -740.088892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.088892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.784859 (E_RNA) where: Base-Base interactions energy: -492.506 where: short stacking energy: -213.614 Base-Backbone interact. energy: -0.490 local terms energy: -247.789128 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -64.422 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -701.027139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.027139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.861432 (E_RNA) where: Base-Base interactions energy: -486.157 where: short stacking energy: -210.842 Base-Backbone interact. energy: -0.636 local terms energy: -216.068878 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -683.356569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.356569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.203457 (E_RNA) where: Base-Base interactions energy: -468.129 where: short stacking energy: -214.254 Base-Backbone interact. energy: -0.281 local terms energy: -216.793228 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 1.847 (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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -642.588160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.588160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.414126 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -185.085 Base-Backbone interact. energy: -1.465 local terms energy: -206.719729 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -616.182488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.182488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.178166 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -176.072 Base-Backbone interact. energy: -0.334 local terms energy: -198.600618 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -55.544 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -843.887021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.887021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.918252 (E_RNA) where: Base-Base interactions energy: -576.823 where: short stacking energy: -250.574 Base-Backbone interact. energy: -0.055 local terms energy: -269.040083 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -809.896078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.896078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.414835 (E_RNA) where: Base-Base interactions energy: -545.749 where: short stacking energy: -232.516 Base-Backbone interact. energy: -0.312 local terms energy: -265.354546 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -770.273924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.273924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.812410 (E_RNA) where: Base-Base interactions energy: -532.180 where: short stacking energy: -229.820 Base-Backbone interact. energy: -1.243 local terms energy: -238.389383 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -770.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.799035 (E_RNA) where: Base-Base interactions energy: -533.589 where: short stacking energy: -238.825 Base-Backbone interact. energy: -0.719 local terms energy: -238.490697 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -717.461172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.461172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.463784 (E_RNA) where: Base-Base interactions energy: -486.026 where: short stacking energy: -206.517 Base-Backbone interact. energy: -1.211 local terms energy: -232.226804 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 2.003 (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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -738.487280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.487280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.162782 (E_RNA) where: Base-Base interactions energy: -506.899 where: short stacking energy: -226.050 Base-Backbone interact. energy: -0.825 local terms energy: -231.438691 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -68.459 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -726.262908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.262908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.777353 (E_RNA) where: Base-Base interactions energy: -509.316 where: short stacking energy: -219.697 Base-Backbone interact. energy: -0.245 local terms energy: -218.216372 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -68.263 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -649.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.724676 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -182.114 Base-Backbone interact. energy: -0.968 local terms energy: -204.924598 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -671.469172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.469172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.783634 (E_RNA) where: Base-Base interactions energy: -465.265 where: short stacking energy: -191.327 Base-Backbone interact. energy: 0.625 local terms energy: -210.143898 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -54.321 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -603.697487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.697487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.193276 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.705 local terms energy: -180.843321 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 1.496 (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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -830.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.791302 (E_RNA) where: Base-Base interactions energy: -567.681 where: short stacking energy: -247.798 Base-Backbone interact. energy: -0.035 local terms energy: -264.075885 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -72.762 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -812.901124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.901124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.385959 (E_RNA) where: Base-Base interactions energy: -562.809 where: short stacking energy: -253.114 Base-Backbone interact. energy: -0.496 local terms energy: -251.080874 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -779.838454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.838454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.221082 (E_RNA) where: Base-Base interactions energy: -541.269 where: short stacking energy: -238.190 Base-Backbone interact. energy: -1.502 local terms energy: -237.449566 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -777.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.850076 (E_RNA) where: Base-Base interactions energy: -531.327 where: short stacking energy: -236.289 Base-Backbone interact. energy: -0.487 local terms energy: -247.035755 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -758.972103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.972103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.841255 (E_RNA) where: Base-Base interactions energy: -531.111 where: short stacking energy: -223.420 Base-Backbone interact. energy: -0.098 local terms energy: -229.631572 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -694.818583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.818583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.224887 (E_RNA) where: Base-Base interactions energy: -483.925 where: short stacking energy: -207.070 Base-Backbone interact. energy: -0.128 local terms energy: -213.172432 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -719.209300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.582735 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -219.393 Base-Backbone interact. energy: -0.478 local terms energy: -213.241546 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -676.862816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.862816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.093970 (E_RNA) where: Base-Base interactions energy: -460.326 where: short stacking energy: -186.357 Base-Backbone interact. energy: -0.738 local terms energy: -219.030494 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -673.232087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.232087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.603492 (E_RNA) where: Base-Base interactions energy: -459.720 where: short stacking energy: -200.644 Base-Backbone interact. energy: -0.503 local terms energy: -213.380536 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -605.243519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114841 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.430 local terms energy: -171.295736 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -834.359059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.359059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.536446 (E_RNA) where: Base-Base interactions energy: -563.510 where: short stacking energy: -257.051 Base-Backbone interact. energy: -0.043 local terms energy: -270.983539 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -782.954916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.954916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.787008 (E_RNA) where: Base-Base interactions energy: -533.674 where: short stacking energy: -234.072 Base-Backbone interact. energy: -0.457 local terms energy: -250.656441 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -69.422 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: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -771.749424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.749424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.121411 (E_RNA) where: Base-Base interactions energy: -517.030 where: short stacking energy: -237.780 Base-Backbone interact. energy: 0.282 local terms energy: -256.373334 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -69.850 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -770.290852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.290852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.758646 (E_RNA) where: Base-Base interactions energy: -517.141 where: short stacking energy: -222.988 Base-Backbone interact. energy: -0.358 local terms energy: -255.259541 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -749.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.398390 (E_RNA) where: Base-Base interactions energy: -528.390 where: short stacking energy: -226.919 Base-Backbone interact. energy: -1.284 local terms energy: -221.724224 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -63.995 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -734.526936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.526936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785234 (E_RNA) where: Base-Base interactions energy: -492.216 where: short stacking energy: -202.393 Base-Backbone interact. energy: -0.884 local terms energy: -242.686103 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -685.715285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.715285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.184381 (E_RNA) where: Base-Base interactions energy: -470.204 where: short stacking energy: -192.248 Base-Backbone interact. energy: -0.644 local terms energy: -216.335951 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -684.805724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.805724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.993106 (E_RNA) where: Base-Base interactions energy: -474.628 where: short stacking energy: -202.518 Base-Backbone interact. energy: -0.226 local terms energy: -211.138553 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -643.825035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.825035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.340560 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -191.270 Base-Backbone interact. energy: -0.640 local terms energy: -211.449250 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -603.980429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.980429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360574 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -148.543 Base-Backbone interact. energy: -3.447 local terms energy: -188.504495 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -40.221 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -799.024457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.024457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.760416 (E_RNA) where: Base-Base interactions energy: -551.727 where: short stacking energy: -247.450 Base-Backbone interact. energy: 0.271 local terms energy: -248.304973 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -67.790 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -807.184510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.184510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.688913 (E_RNA) where: Base-Base interactions energy: -576.059 where: short stacking energy: -251.796 Base-Backbone interact. energy: -1.567 local terms energy: -232.062861 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: 2.504 (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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -806.002576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.002576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.162426 (E_RNA) where: Base-Base interactions energy: -550.123 where: short stacking energy: -254.662 Base-Backbone interact. energy: -0.015 local terms energy: -258.024516 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -782.655270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.655270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.488231 (E_RNA) where: Base-Base interactions energy: -529.498 where: short stacking energy: -225.120 Base-Backbone interact. energy: -0.585 local terms energy: -254.404482 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -71.750 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -753.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.810357 (E_RNA) where: Base-Base interactions energy: -498.051 where: short stacking energy: -218.857 Base-Backbone interact. energy: -0.006 local terms energy: -255.753340 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -727.946186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.946186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.404024 (E_RNA) where: Base-Base interactions energy: -489.013 where: short stacking energy: -208.400 Base-Backbone interact. energy: -1.293 local terms energy: -239.098204 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -693.449538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.291679 (E_RNA) where: Base-Base interactions energy: -478.735 where: short stacking energy: -201.795 Base-Backbone interact. energy: 0.972 local terms energy: -216.529419 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -687.697260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.697260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.349471 (E_RNA) where: Base-Base interactions energy: -477.205 where: short stacking energy: -210.595 Base-Backbone interact. energy: -0.276 local terms energy: -212.869004 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -57.747 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -621.143692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.143692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.817639 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -170.573 Base-Backbone interact. energy: -1.308 local terms energy: -185.078813 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -615.151365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.151365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.499238 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.511 local terms energy: -201.322643 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -826.434804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.434804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.764762 (E_RNA) where: Base-Base interactions energy: -566.476 where: short stacking energy: -241.612 Base-Backbone interact. energy: -0.749 local terms energy: -261.539802 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 2.330 (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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -817.969855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.969855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.433824 (E_RNA) where: Base-Base interactions energy: -565.066 where: short stacking energy: -251.185 Base-Backbone interact. energy: 2.923 local terms energy: -257.291013 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -66.594 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -803.811170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.811170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.884121 (E_RNA) where: Base-Base interactions energy: -563.577 where: short stacking energy: -242.279 Base-Backbone interact. energy: -0.311 local terms energy: -241.996297 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -774.981183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.981183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.368479 (E_RNA) where: Base-Base interactions energy: -528.735 where: short stacking energy: -239.461 Base-Backbone interact. energy: -0.339 local terms energy: -247.294979 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -74.295 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -748.331228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.331228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.862844 (E_RNA) where: Base-Base interactions energy: -522.560 where: short stacking energy: -226.315 Base-Backbone interact. energy: 0.860 local terms energy: -231.163469 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -69.300 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -737.576031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.576031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.711677 (E_RNA) where: Base-Base interactions energy: -499.835 where: short stacking energy: -213.122 Base-Backbone interact. energy: -1.309 local terms energy: -237.568216 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 1.136 (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: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -713.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.737607 (E_RNA) where: Base-Base interactions energy: -490.941 where: short stacking energy: -201.152 Base-Backbone interact. energy: 0.295 local terms energy: -224.091459 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -632.968849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.968849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.369388 (E_RNA) where: Base-Base interactions energy: -458.332 where: short stacking energy: -190.337 Base-Backbone interact. energy: -0.988 local terms energy: -175.049993 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -688.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.014889 (E_RNA) where: Base-Base interactions energy: -483.859 where: short stacking energy: -196.694 Base-Backbone interact. energy: -0.025 local terms energy: -205.130918 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -50.769 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -591.435808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100475 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -159.093 Base-Backbone interact. energy: 0.825 local terms energy: -194.555983 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -816.893973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.893973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.991101 (E_RNA) where: Base-Base interactions energy: -561.106 where: short stacking energy: -241.136 Base-Backbone interact. energy: -0.421 local terms energy: -257.463771 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -791.915329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.915329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.917832 (E_RNA) where: Base-Base interactions energy: -545.028 where: short stacking energy: -241.528 Base-Backbone interact. energy: -0.830 local terms energy: -248.060682 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -809.425313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.425313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.620515 (E_RNA) where: Base-Base interactions energy: -572.328 where: short stacking energy: -246.755 Base-Backbone interact. energy: -0.116 local terms energy: -240.176470 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -756.319275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.319275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.953171 (E_RNA) where: Base-Base interactions energy: -516.395 where: short stacking energy: -227.259 Base-Backbone interact. energy: 0.256 local terms energy: -241.814442 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -731.406651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.406651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.252666 (E_RNA) where: Base-Base interactions energy: -498.498 where: short stacking energy: -209.988 Base-Backbone interact. energy: -0.289 local terms energy: -236.466420 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -737.646411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.646411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.268069 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -225.823 Base-Backbone interact. energy: 2.270 local terms energy: -236.116538 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -672.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.727120 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -194.429 Base-Backbone interact. energy: 0.083 local terms energy: -223.268912 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -677.346343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.346343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.211276 (E_RNA) where: Base-Base interactions energy: -472.497 where: short stacking energy: -190.026 Base-Backbone interact. energy: -0.693 local terms energy: -205.021102 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.865 (S_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: 446 Temperature: 1.300000 Total energy: -658.732194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.732194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.461785 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -202.243 Base-Backbone interact. energy: -0.348 local terms energy: -209.572922 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 1.730 (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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -616.008593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.008593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.734415 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.829 local terms energy: -213.994220 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -841.648735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.648735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.418768 (E_RNA) where: Base-Base interactions energy: -580.436 where: short stacking energy: -250.249 Base-Backbone interact. energy: -0.227 local terms energy: -262.755417 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -816.365096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.365096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.371929 (E_RNA) where: Base-Base interactions energy: -568.581 where: short stacking energy: -243.680 Base-Backbone interact. energy: -0.335 local terms energy: -249.455078 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -69.827 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -813.109856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.109856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.654081 (E_RNA) where: Base-Base interactions energy: -572.353 where: short stacking energy: -242.585 Base-Backbone interact. energy: -0.517 local terms energy: -241.784419 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -67.726 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -763.852096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.852096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.854914 (E_RNA) where: Base-Base interactions energy: -530.447 where: short stacking energy: -229.984 Base-Backbone interact. energy: 1.464 local terms energy: -237.872077 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -763.471039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.471039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.365368 (E_RNA) where: Base-Base interactions energy: -516.422 where: short stacking energy: -227.020 Base-Backbone interact. energy: -0.219 local terms energy: -252.724625 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -716.497498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.497498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.532304 (E_RNA) where: Base-Base interactions energy: -487.141 where: short stacking energy: -210.807 Base-Backbone interact. energy: -1.087 local terms energy: -229.304145 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -690.715298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.715298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.130492 (E_RNA) where: Base-Base interactions energy: -458.207 where: short stacking energy: -211.061 Base-Backbone interact. energy: -0.278 local terms energy: -234.646009 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -68.928 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -683.645066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.645066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.817293 (E_RNA) where: Base-Base interactions energy: -480.843 where: short stacking energy: -208.864 Base-Backbone interact. energy: 0.445 local terms energy: -206.419045 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -642.146929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.146929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.323501 (E_RNA) where: Base-Base interactions energy: -455.421 where: short stacking energy: -174.064 Base-Backbone interact. energy: 1.520 local terms energy: -190.422587 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.270 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -628.853754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.853754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.064694 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -183.069 Base-Backbone interact. energy: -1.913 local terms energy: -198.947476 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 1.211 (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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -825.751414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.751414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.183523 (E_RNA) where: Base-Base interactions energy: -569.783 where: short stacking energy: -252.973 Base-Backbone interact. energy: -0.091 local terms energy: -256.309539 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -811.720941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.720941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.226169 (E_RNA) where: Base-Base interactions energy: -555.596 where: short stacking energy: -256.183 Base-Backbone interact. energy: -0.759 local terms energy: -256.871483 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -79.924 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -775.436493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.436493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.944259 (E_RNA) where: Base-Base interactions energy: -526.967 where: short stacking energy: -214.351 Base-Backbone interact. energy: -1.315 local terms energy: -248.662183 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: 1.508 (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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -774.432280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.432280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.041896 (E_RNA) where: Base-Base interactions energy: -537.704 where: short stacking energy: -226.821 Base-Backbone interact. energy: 0.535 local terms energy: -238.873127 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -745.994363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.246991 (E_RNA) where: Base-Base interactions energy: -512.828 where: short stacking energy: -219.136 Base-Backbone interact. energy: 1.067 local terms energy: -234.485983 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -69.406 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -736.038364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.038364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.542771 (E_RNA) where: Base-Base interactions energy: -500.812 where: short stacking energy: -209.502 Base-Backbone interact. energy: -0.372 local terms energy: -238.359288 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -715.694584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.226435 (E_RNA) where: Base-Base interactions energy: -502.430 where: short stacking energy: -208.338 Base-Backbone interact. energy: 3.641 local terms energy: -218.436984 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -56.507 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: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -689.031599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.031599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.660792 (E_RNA) where: Base-Base interactions energy: -469.520 where: short stacking energy: -191.846 Base-Backbone interact. energy: 1.038 local terms energy: -221.179138 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -60.768 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -651.091263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.091263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.289098 (E_RNA) where: Base-Base interactions energy: -447.054 where: short stacking energy: -175.557 Base-Backbone interact. energy: 0.693 local terms energy: -205.928074 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -625.616613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.616613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.261951 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -166.743 Base-Backbone interact. energy: -1.571 local terms energy: -184.864875 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -56.006 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -842.190395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.190395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.012351 (E_RNA) where: Base-Base interactions energy: -578.245 where: short stacking energy: -260.318 Base-Backbone interact. energy: -0.064 local terms energy: -266.703779 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -80.635 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -817.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.273541 (E_RNA) where: Base-Base interactions energy: -549.031 where: short stacking energy: -254.747 Base-Backbone interact. energy: -0.018 local terms energy: -270.224784 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -799.514817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.514817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.198910 (E_RNA) where: Base-Base interactions energy: -564.059 where: short stacking energy: -227.186 Base-Backbone interact. energy: 0.102 local terms energy: -237.241193 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -782.453178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.453178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.266877 (E_RNA) where: Base-Base interactions energy: -551.578 where: short stacking energy: -223.516 Base-Backbone interact. energy: 0.074 local terms energy: -232.762917 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -65.675 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: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -766.055850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.055850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.513200 (E_RNA) where: Base-Base interactions energy: -529.752 where: short stacking energy: -227.103 Base-Backbone interact. energy: -0.060 local terms energy: -237.700458 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. 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: -747.902728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.902728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.879083 (E_RNA) where: Base-Base interactions energy: -512.340 where: short stacking energy: -224.705 Base-Backbone interact. energy: 0.058 local terms energy: -237.596530 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -70.297 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -681.827788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.827788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.849303 (E_RNA) where: Base-Base interactions energy: -465.717 where: short stacking energy: -203.093 Base-Backbone interact. energy: -1.349 local terms energy: -220.783521 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -59.881 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -700.020978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.020978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.580548 (E_RNA) where: Base-Base interactions energy: -486.195 where: short stacking energy: -186.751 Base-Backbone interact. energy: -0.966 local terms energy: -213.419460 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -55.368 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -666.749924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.749924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.305978 (E_RNA) where: Base-Base interactions energy: -464.830 where: short stacking energy: -183.091 Base-Backbone interact. energy: -0.736 local terms energy: -201.740498 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -625.685507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.685507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.258480 (E_RNA) where: Base-Base interactions energy: -444.990 where: short stacking energy: -179.705 Base-Backbone interact. energy: 0.246 local terms energy: -183.513975 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -838.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.158976 (E_RNA) where: Base-Base interactions energy: -575.820 where: short stacking energy: -264.546 Base-Backbone interact. energy: -0.043 local terms energy: -263.296613 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -77.438 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -803.792882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.792882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.378016 (E_RNA) where: Base-Base interactions energy: -552.724 where: short stacking energy: -249.658 Base-Backbone interact. energy: 0.481 local terms energy: -253.135118 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -805.918719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.918719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.111699 (E_RNA) where: Base-Base interactions energy: -552.948 where: short stacking energy: -246.009 Base-Backbone interact. energy: -0.301 local terms energy: -254.862723 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -768.502452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.502452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.833977 (E_RNA) where: Base-Base interactions energy: -535.633 where: short stacking energy: -223.082 Base-Backbone interact. energy: -1.775 local terms energy: -231.425565 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -742.861631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.861631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.607851 (E_RNA) where: Base-Base interactions energy: -526.484 where: short stacking energy: -206.707 Base-Backbone interact. energy: -0.848 local terms energy: -216.275602 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -726.669006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.669006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.609521 (E_RNA) where: Base-Base interactions energy: -501.472 where: short stacking energy: -213.198 Base-Backbone interact. energy: -0.252 local terms energy: -226.885607 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -710.467857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.467857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.976804 (E_RNA) where: Base-Base interactions energy: -498.874 where: short stacking energy: -194.375 Base-Backbone interact. energy: 0.368 local terms energy: -214.470672 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -48.387 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -682.784339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.784339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.558960 (E_RNA) where: Base-Base interactions energy: -483.517 where: short stacking energy: -185.165 Base-Backbone interact. energy: -0.410 local terms energy: -200.632202 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -711.952436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.952436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.069959 (E_RNA) where: Base-Base interactions energy: -500.750 where: short stacking energy: -204.152 Base-Backbone interact. energy: -0.853 local terms energy: -211.466769 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -57.120 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -616.290202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.274146 (E_RNA) where: Base-Base interactions energy: -451.251 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.517 local terms energy: -165.505744 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -42.587 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -822.811052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.811052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.968153 (E_RNA) where: Base-Base interactions energy: -571.388 where: short stacking energy: -248.570 Base-Backbone interact. energy: -0.690 local terms energy: -252.890272 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -68.725 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -820.229642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.229642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.062735 (E_RNA) where: Base-Base interactions energy: -554.738 where: short stacking energy: -233.531 Base-Backbone interact. energy: -2.103 local terms energy: -265.221813 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -73.794 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: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -787.204806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.204806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.164269 (E_RNA) where: Base-Base interactions energy: -524.596 where: short stacking energy: -243.547 Base-Backbone interact. energy: -0.216 local terms energy: -264.352330 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -75.883 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -763.249650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.249650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.340573 (E_RNA) where: Base-Base interactions energy: -531.394 where: short stacking energy: -225.879 Base-Backbone interact. energy: -0.162 local terms energy: -231.784474 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -748.327617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.327617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.969871 (E_RNA) where: Base-Base interactions energy: -512.874 where: short stacking energy: -215.430 Base-Backbone interact. energy: -0.065 local terms energy: -236.030177 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -735.454457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.454457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.690923 (E_RNA) where: Base-Base interactions energy: -507.117 where: short stacking energy: -212.160 Base-Backbone interact. energy: 0.062 local terms energy: -231.635244 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -703.661967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.661967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.318324 (E_RNA) where: Base-Base interactions energy: -476.137 where: short stacking energy: -211.810 Base-Backbone interact. energy: -0.356 local terms energy: -228.824811 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -697.955629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.955629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.648435 (E_RNA) where: Base-Base interactions energy: -490.462 where: short stacking energy: -213.872 Base-Backbone interact. energy: -0.951 local terms energy: -207.234773 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -662.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.481956 (E_RNA) where: Base-Base interactions energy: -458.810 where: short stacking energy: -190.560 Base-Backbone interact. energy: -1.255 local terms energy: -205.417440 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -55.794 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -615.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.069452 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.454 local terms energy: -187.602149 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -821.731154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.731154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.027128 (E_RNA) where: Base-Base interactions energy: -558.311 where: short stacking energy: -239.301 Base-Backbone interact. energy: -0.846 local terms energy: -263.869964 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: 1.296 (S_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: 452 Temperature: 0.950000 Total energy: -821.050152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.050152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.412615 (E_RNA) where: Base-Base interactions energy: -571.138 where: short stacking energy: -242.316 Base-Backbone interact. energy: -0.292 local terms energy: -250.983084 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -73.188 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: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -792.551726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.551726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.030424 (E_RNA) where: Base-Base interactions energy: -565.374 where: short stacking energy: -220.396 Base-Backbone interact. energy: 0.585 local terms energy: -228.241426 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -56.035 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: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -770.592165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.592165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.597674 (E_RNA) where: Base-Base interactions energy: -524.299 where: short stacking energy: -224.563 Base-Backbone interact. energy: -0.952 local terms energy: -246.347356 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -66.620 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -732.227133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.227133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.792050 (E_RNA) where: Base-Base interactions energy: -500.362 where: short stacking energy: -226.139 Base-Backbone interact. energy: -0.014 local terms energy: -232.416108 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -70.885 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -766.612545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.612545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.520885 (E_RNA) where: Base-Base interactions energy: -524.616 where: short stacking energy: -229.312 Base-Backbone interact. energy: 1.442 local terms energy: -245.347602 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -707.901619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.901619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.237074 (E_RNA) where: Base-Base interactions energy: -496.315 where: short stacking energy: -205.614 Base-Backbone interact. energy: -0.363 local terms energy: -213.558654 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -669.620795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.620795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.537497 (E_RNA) where: Base-Base interactions energy: -454.635 where: short stacking energy: -203.760 Base-Backbone interact. energy: 1.135 local terms energy: -218.037744 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -658.081399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.531397 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -189.568 Base-Backbone interact. energy: 0.523 local terms energy: -213.468668 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -649.706971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.706971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.959990 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -179.320 Base-Backbone interact. energy: -1.243 local terms energy: -209.655823 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -842.238121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.238121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.428052 (E_RNA) where: Base-Base interactions energy: -572.236 where: short stacking energy: -246.734 Base-Backbone interact. energy: 0.204 local terms energy: -272.396043 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -75.045 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -785.275246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.275246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.889955 (E_RNA) where: Base-Base interactions energy: -549.962 where: short stacking energy: -225.603 Base-Backbone interact. energy: -1.049 local terms energy: -234.879096 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -60.671 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: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -824.523262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.098895 (E_RNA) where: Base-Base interactions energy: -555.811 where: short stacking energy: -238.970 Base-Backbone interact. energy: 0.982 local terms energy: -271.270189 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -742.140223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.140223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.493363 (E_RNA) where: Base-Base interactions energy: -504.649 where: short stacking energy: -215.601 Base-Backbone interact. energy: -0.139 local terms energy: -238.705250 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -61.447 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -756.083082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.083082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.885863 (E_RNA) where: Base-Base interactions energy: -520.400 where: short stacking energy: -230.416 Base-Backbone interact. energy: -1.101 local terms energy: -236.384577 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -71.187 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -749.802497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.802497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.311175 (E_RNA) where: Base-Base interactions energy: -519.921 where: short stacking energy: -216.095 Base-Backbone interact. energy: -0.875 local terms energy: -230.515008 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -704.968853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.968853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.029581 (E_RNA) where: Base-Base interactions energy: -481.203 where: short stacking energy: -200.639 Base-Backbone interact. energy: 2.080 local terms energy: -227.906884 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -60.543 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -657.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.179258 (E_RNA) where: Base-Base interactions energy: -467.341 where: short stacking energy: -183.503 Base-Backbone interact. energy: -1.129 local terms energy: -189.708559 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -646.239223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.239223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.567708 (E_RNA) where: Base-Base interactions energy: -475.023 where: short stacking energy: -200.983 Base-Backbone interact. energy: -0.455 local terms energy: -175.088951 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -634.897347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.897347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.496237 (E_RNA) where: Base-Base interactions energy: -444.311 where: short stacking energy: -196.719 Base-Backbone interact. energy: 0.455 local terms energy: -197.640574 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -813.599063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.599063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.090845 (E_RNA) where: Base-Base interactions energy: -553.827 where: short stacking energy: -232.201 Base-Backbone interact. energy: -0.183 local terms energy: -261.080634 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -798.230211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.230211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.487065 (E_RNA) where: Base-Base interactions energy: -562.933 where: short stacking energy: -233.888 Base-Backbone interact. energy: -0.763 local terms energy: -236.790881 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -820.638292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.638292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.730707 (E_RNA) where: Base-Base interactions energy: -565.267 where: short stacking energy: -244.231 Base-Backbone interact. energy: -0.308 local terms energy: -257.156549 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -739.545354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.545354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.320783 (E_RNA) where: Base-Base interactions energy: -497.351 where: short stacking energy: -214.325 Base-Backbone interact. energy: -0.876 local terms energy: -242.093473 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -61.662 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -758.633803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.633803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.864896 (E_RNA) where: Base-Base interactions energy: -528.182 where: short stacking energy: -229.451 Base-Backbone interact. energy: -1.433 local terms energy: -230.249974 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 1.231 (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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -714.701499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.701499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.272246 (E_RNA) where: Base-Base interactions energy: -491.338 where: short stacking energy: -216.997 Base-Backbone interact. energy: -0.426 local terms energy: -229.508321 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -707.823362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.823362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.232920 (E_RNA) where: Base-Base interactions energy: -488.398 where: short stacking energy: -191.554 Base-Backbone interact. energy: -1.241 local terms energy: -218.594140 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -52.056 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -687.033095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.033095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.964204 (E_RNA) where: Base-Base interactions energy: -462.931 where: short stacking energy: -191.265 Base-Backbone interact. energy: -0.322 local terms energy: -227.711718 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -53.667 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -657.666501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.666501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.455791 (E_RNA) where: Base-Base interactions energy: -463.533 where: short stacking energy: -186.491 Base-Backbone interact. energy: -0.959 local terms energy: -194.963299 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -625.804206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.804206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.103166 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -182.390 Base-Backbone interact. energy: -0.679 local terms energy: -195.617982 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -50.418 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: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -842.750276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.750276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.381464 (E_RNA) where: Base-Base interactions energy: -560.049 where: short stacking energy: -249.501 Base-Backbone interact. energy: -0.509 local terms energy: -283.823340 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -79.165 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -840.491885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.491885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.739871 (E_RNA) where: Base-Base interactions energy: -577.806 where: short stacking energy: -249.278 Base-Backbone interact. energy: -0.288 local terms energy: -263.645356 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -791.339703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.339703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.871878 (E_RNA) where: Base-Base interactions energy: -560.768 where: short stacking energy: -222.771 Base-Backbone interact. energy: -0.425 local terms energy: -231.678447 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -56.727 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -783.830716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.830716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.244726 (E_RNA) where: Base-Base interactions energy: -530.272 where: short stacking energy: -235.895 Base-Backbone interact. energy: -0.247 local terms energy: -256.725873 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -71.129 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -758.617202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.617202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.342012 (E_RNA) where: Base-Base interactions energy: -511.706 where: short stacking energy: -217.282 Base-Backbone interact. energy: -0.196 local terms energy: -247.439855 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -63.564 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -712.383280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.383280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.869164 (E_RNA) where: Base-Base interactions energy: -497.962 where: short stacking energy: -212.976 Base-Backbone interact. energy: 0.738 local terms energy: -215.645395 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -690.216119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.216119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.833729 (E_RNA) where: Base-Base interactions energy: -487.641 where: short stacking energy: -205.565 Base-Backbone interact. energy: 1.169 local terms energy: -206.361696 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -682.581111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.581111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.920810 (E_RNA) where: Base-Base interactions energy: -463.644 where: short stacking energy: -171.114 Base-Backbone interact. energy: 1.609 local terms energy: -222.885634 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -48.572 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: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -637.060107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.060107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.237527 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -168.642 Base-Backbone interact. energy: -1.000 local terms energy: -198.829900 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -38.186 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -635.411357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.411357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.912932 (E_RNA) where: Base-Base interactions energy: -461.511 where: short stacking energy: -182.593 Base-Backbone interact. energy: 0.045 local terms energy: -175.446677 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -835.074751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.074751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.972262 (E_RNA) where: Base-Base interactions energy: -568.011 where: short stacking energy: -250.597 Base-Backbone interact. energy: -0.157 local terms energy: -268.804146 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -81.639 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -824.215841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.215841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.067166 (E_RNA) where: Base-Base interactions energy: -584.164 where: short stacking energy: -248.799 Base-Backbone interact. energy: -1.583 local terms energy: -241.320431 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -74.779 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -792.084444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.084444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.750018 (E_RNA) where: Base-Base interactions energy: -544.150 where: short stacking energy: -237.658 Base-Backbone interact. energy: -0.795 local terms energy: -251.804879 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -760.036506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.036506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.385518 (E_RNA) where: Base-Base interactions energy: -531.093 where: short stacking energy: -227.172 Base-Backbone interact. energy: 1.742 local terms energy: -232.034282 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -62.468 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: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -740.346313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.346313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.659300 (E_RNA) where: Base-Base interactions energy: -501.158 where: short stacking energy: -214.296 Base-Backbone interact. energy: -0.654 local terms energy: -239.847275 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -715.147196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.147196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.819349 (E_RNA) where: Base-Base interactions energy: -504.436 where: short stacking energy: -211.323 Base-Backbone interact. energy: 2.143 local terms energy: -214.526371 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -700.826538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.826538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.203776 (E_RNA) where: Base-Base interactions energy: -489.464 where: short stacking energy: -209.387 Base-Backbone interact. energy: 0.227 local terms energy: -213.966937 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -57.638 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -721.544752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.544752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.900442 (E_RNA) where: Base-Base interactions energy: -512.539 where: short stacking energy: -219.631 Base-Backbone interact. energy: 1.540 local terms energy: -212.901260 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -61.736 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -640.363090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.363090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.608473 (E_RNA) where: Base-Base interactions energy: -452.619 where: short stacking energy: -182.481 Base-Backbone interact. energy: 4.709 local terms energy: -192.699081 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -49.379 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -626.386944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.386944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.003153 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.813 local terms energy: -187.007871 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -48.940 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: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -834.843042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.843042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.158125 (E_RNA) where: Base-Base interactions energy: -564.182 where: short stacking energy: -256.914 Base-Backbone interact. energy: 0.292 local terms energy: -272.268124 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -80.674 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -822.296069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.296069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.174462 (E_RNA) where: Base-Base interactions energy: -577.240 where: short stacking energy: -251.580 Base-Backbone interact. energy: -1.469 local terms energy: -247.466154 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -802.803148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.803148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.100782 (E_RNA) where: Base-Base interactions energy: -565.968 where: short stacking energy: -247.450 Base-Backbone interact. energy: -0.065 local terms energy: -238.067495 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -749.632258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.632258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.525970 (E_RNA) where: Base-Base interactions energy: -512.080 where: short stacking energy: -198.411 Base-Backbone interact. energy: -1.049 local terms energy: -237.396822 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -738.904454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.904454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.311014 (E_RNA) where: Base-Base interactions energy: -522.649 where: short stacking energy: -209.072 Base-Backbone interact. energy: -1.163 local terms energy: -216.499662 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -54.688 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -712.747604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.747604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.100340 (E_RNA) where: Base-Base interactions energy: -475.981 where: short stacking energy: -211.467 Base-Backbone interact. energy: 0.441 local terms energy: -239.560076 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -707.718690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.718690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.636117 (E_RNA) where: Base-Base interactions energy: -475.585 where: short stacking energy: -213.655 Base-Backbone interact. energy: 0.468 local terms energy: -233.518994 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -61.450 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -684.837504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.837504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.581132 (E_RNA) where: Base-Base interactions energy: -466.093 where: short stacking energy: -188.930 Base-Backbone interact. energy: -1.574 local terms energy: -219.913739 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -52.865 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -634.452597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.452597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.166607 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.423 local terms energy: -194.734371 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -609.930262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.930262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495384 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.244 local terms energy: -188.940482 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -854.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.887432 (E_RNA) where: Base-Base interactions energy: -594.166 where: short stacking energy: -257.535 Base-Backbone interact. energy: -0.617 local terms energy: -260.104210 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -818.839123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.839123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.186092 (E_RNA) where: Base-Base interactions energy: -564.599 where: short stacking energy: -240.258 Base-Backbone interact. energy: -0.025 local terms energy: -256.561943 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -74.119 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -805.690788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.690788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.021267 (E_RNA) where: Base-Base interactions energy: -562.085 where: short stacking energy: -256.987 Base-Backbone interact. energy: -0.666 local terms energy: -245.270660 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -754.179486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.179486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.221600 (E_RNA) where: Base-Base interactions energy: -518.453 where: short stacking energy: -212.886 Base-Backbone interact. energy: -0.267 local terms energy: -236.501413 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -749.838051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.838051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.356130 (E_RNA) where: Base-Base interactions energy: -529.442 where: short stacking energy: -201.782 Base-Backbone interact. energy: -1.162 local terms energy: -220.751985 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -699.216840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.216840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.564856 (E_RNA) where: Base-Base interactions energy: -474.909 where: short stacking energy: -194.436 Base-Backbone interact. energy: -1.551 local terms energy: -223.104452 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -53.276 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -737.643479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.643479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.003088 (E_RNA) where: Base-Base interactions energy: -498.132 where: short stacking energy: -216.572 Base-Backbone interact. energy: -1.663 local terms energy: -239.208576 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -693.124712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.198689 (E_RNA) where: Base-Base interactions energy: -473.969 where: short stacking energy: -181.174 Base-Backbone interact. energy: -1.305 local terms energy: -219.925348 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -613.654796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.654796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.550435 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -183.135 Base-Backbone interact. energy: 0.612 local terms energy: -172.698724 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -45.329 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -632.265994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.265994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.291874 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.388 local terms energy: -189.073133 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -41.581 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: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -841.181296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.181296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.548798 (E_RNA) where: Base-Base interactions energy: -583.801 where: short stacking energy: -244.497 Base-Backbone interact. energy: -1.901 local terms energy: -256.846689 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -819.132205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.132205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.149551 (E_RNA) where: Base-Base interactions energy: -553.413 where: short stacking energy: -254.327 Base-Backbone interact. energy: -0.417 local terms energy: -267.319469 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -796.618573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.618573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.219803 (E_RNA) where: Base-Base interactions energy: -540.352 where: short stacking energy: -240.622 Base-Backbone interact. energy: -0.669 local terms energy: -257.198067 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -760.494783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.494783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.523115 (E_RNA) where: Base-Base interactions energy: -545.378 where: short stacking energy: -217.122 Base-Backbone interact. energy: -0.709 local terms energy: -215.435530 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -60.221 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -759.757231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.757231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.153303 (E_RNA) where: Base-Base interactions energy: -533.217 where: short stacking energy: -222.751 Base-Backbone interact. energy: -0.211 local terms energy: -227.725204 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 1.396 (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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -740.016326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.016326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.910334 (E_RNA) where: Base-Base interactions energy: -517.125 where: short stacking energy: -194.667 Base-Backbone interact. energy: 0.860 local terms energy: -224.645123 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -692.586198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.586198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.599733 (E_RNA) where: Base-Base interactions energy: -466.460 where: short stacking energy: -190.690 Base-Backbone interact. energy: -0.042 local terms energy: -228.098687 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -697.741059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.741059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.524053 (E_RNA) where: Base-Base interactions energy: -487.828 where: short stacking energy: -195.575 Base-Backbone interact. energy: 1.238 local terms energy: -212.934050 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -630.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.240699 (E_RNA) where: Base-Base interactions energy: -465.075 where: short stacking energy: -183.757 Base-Backbone interact. energy: 4.807 local terms energy: -170.972611 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -630.269967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.269967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131851 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.100 local terms energy: -193.865894 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -853.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.375075 (E_RNA) where: Base-Base interactions energy: -577.476 where: short stacking energy: -234.572 Base-Backbone interact. energy: -1.028 local terms energy: -276.870967 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -67.800 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -809.078813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.078813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.193229 (E_RNA) where: Base-Base interactions energy: -565.592 where: short stacking energy: -252.970 Base-Backbone interact. energy: -0.119 local terms energy: -244.482615 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -795.883776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.883776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.900775 (E_RNA) where: Base-Base interactions energy: -556.271 where: short stacking energy: -232.269 Base-Backbone interact. energy: -0.908 local terms energy: -239.721964 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 1.017 (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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -773.000680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.000680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.554254 (E_RNA) where: Base-Base interactions energy: -546.262 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.847 local terms energy: -227.445352 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -757.176764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.176764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.744305 (E_RNA) where: Base-Base interactions energy: -519.991 where: short stacking energy: -214.542 Base-Backbone interact. energy: -0.540 local terms energy: -237.212356 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -741.348266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.348266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.116821 (E_RNA) where: Base-Base interactions energy: -508.912 where: short stacking energy: -218.715 Base-Backbone interact. energy: -0.695 local terms energy: -232.509247 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -72.545 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -700.863021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.863021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.543327 (E_RNA) where: Base-Base interactions energy: -482.235 where: short stacking energy: -198.638 Base-Backbone interact. energy: 0.837 local terms energy: -220.145985 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -685.130041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.130041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.461834 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -192.198 Base-Backbone interact. energy: -0.384 local terms energy: -225.153649 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -671.202298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.202298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.083157 (E_RNA) where: Base-Base interactions energy: -465.863 where: short stacking energy: -193.363 Base-Backbone interact. energy: -0.148 local terms energy: -207.072392 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -632.723143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.723143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.615099 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.641 local terms energy: -205.527564 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -854.588212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.588212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.771307 (E_RNA) where: Base-Base interactions energy: -596.392 where: short stacking energy: -245.985 Base-Backbone interact. energy: -0.469 local terms energy: -258.910805 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -65.034 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -826.207485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.207485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.783038 (E_RNA) where: Base-Base interactions energy: -566.410 where: short stacking energy: -245.182 Base-Backbone interact. energy: -0.341 local terms energy: -261.032174 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -789.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.114360 (E_RNA) where: Base-Base interactions energy: -542.540 where: short stacking energy: -223.470 Base-Backbone interact. energy: -0.003 local terms energy: -247.571447 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -759.300995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.300995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.294184 (E_RNA) where: Base-Base interactions energy: -521.563 where: short stacking energy: -216.532 Base-Backbone interact. energy: -0.145 local terms energy: -239.586826 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -65.344 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -750.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.611845 (E_RNA) where: Base-Base interactions energy: -525.747 where: short stacking energy: -211.656 Base-Backbone interact. energy: -0.122 local terms energy: -226.741993 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 2.282 (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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -758.177605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.177605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.722887 (E_RNA) where: Base-Base interactions energy: -540.866 where: short stacking energy: -227.641 Base-Backbone interact. energy: -0.222 local terms energy: -218.635470 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -704.334606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.334606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.411666 (E_RNA) where: Base-Base interactions energy: -493.255 where: short stacking energy: -202.490 Base-Backbone interact. energy: -0.195 local terms energy: -211.961437 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -58.871 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -701.935515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.935515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.679689 (E_RNA) where: Base-Base interactions energy: -487.160 where: short stacking energy: -203.080 Base-Backbone interact. energy: 0.027 local terms energy: -216.546294 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -657.099093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.099093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.617547 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -185.838 Base-Backbone interact. energy: -0.513 local terms energy: -208.212821 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: 1.518 (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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -638.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.872949 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.668 local terms energy: -208.332222 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -41.831 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -846.869629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.869629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.853135 (E_RNA) where: Base-Base interactions energy: -582.600 where: short stacking energy: -249.470 Base-Backbone interact. energy: -1.458 local terms energy: -264.795631 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -74.781 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -823.518910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.518910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.853444 (E_RNA) where: Base-Base interactions energy: -583.020 where: short stacking energy: -249.465 Base-Backbone interact. energy: -1.028 local terms energy: -240.805662 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -785.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.500643 (E_RNA) where: Base-Base interactions energy: -541.797 where: short stacking energy: -231.704 Base-Backbone interact. energy: -0.477 local terms energy: -244.226463 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -66.067 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -745.012618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.012618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.074330 (E_RNA) where: Base-Base interactions energy: -497.066 where: short stacking energy: -214.619 Base-Backbone interact. energy: -0.330 local terms energy: -248.678664 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 1.062 (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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -746.637296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.637296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.666925 (E_RNA) where: Base-Base interactions energy: -526.892 where: short stacking energy: -210.933 Base-Backbone interact. energy: -0.570 local terms energy: -221.205310 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -740.856344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.856344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.442820 (E_RNA) where: Base-Base interactions energy: -500.326 where: short stacking energy: -216.445 Base-Backbone interact. energy: -1.124 local terms energy: -240.992853 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -691.981355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.981355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.852234 (E_RNA) where: Base-Base interactions energy: -476.714 where: short stacking energy: -198.836 Base-Backbone interact. energy: -0.743 local terms energy: -216.395522 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -673.905213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.905213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.418110 (E_RNA) where: Base-Base interactions energy: -462.901 where: short stacking energy: -184.326 Base-Backbone interact. energy: -1.102 local terms energy: -212.414627 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -694.597488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.140915 (E_RNA) where: Base-Base interactions energy: -479.549 where: short stacking energy: -217.037 Base-Backbone interact. energy: -0.713 local terms energy: -216.878951 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -614.905885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.153117 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -198.538 Base-Backbone interact. energy: 1.060 local terms energy: -185.720975 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -850.676413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.676413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.203376 (E_RNA) where: Base-Base interactions energy: -581.993 where: short stacking energy: -252.564 Base-Backbone interact. energy: -0.385 local terms energy: -270.825814 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -828.633014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.633014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.882596 (E_RNA) where: Base-Base interactions energy: -588.677 where: short stacking energy: -245.056 Base-Backbone interact. energy: -0.464 local terms energy: -240.742390 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -70.329 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -785.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.734336 (E_RNA) where: Base-Base interactions energy: -546.368 where: short stacking energy: -229.887 Base-Backbone interact. energy: 0.198 local terms energy: -241.564313 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -790.102774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.102774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.035735 (E_RNA) where: Base-Base interactions energy: -545.152 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.424 local terms energy: -245.460099 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -62.469 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -743.169636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.169636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.954077 (E_RNA) where: Base-Base interactions energy: -530.426 where: short stacking energy: -212.656 Base-Backbone interact. energy: -0.594 local terms energy: -212.934060 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -724.498195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.498195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.906911 (E_RNA) where: Base-Base interactions energy: -492.941 where: short stacking energy: -203.377 Base-Backbone interact. energy: -1.270 local terms energy: -232.695000 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -707.299852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.299852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.117979 (E_RNA) where: Base-Base interactions energy: -498.438 where: short stacking energy: -203.153 Base-Backbone interact. energy: 0.747 local terms energy: -211.426697 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -673.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.362847 (E_RNA) where: Base-Base interactions energy: -471.961 where: short stacking energy: -194.733 Base-Backbone interact. energy: -0.663 local terms energy: -202.739118 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -634.827459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.827459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.462465 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -177.050 Base-Backbone interact. energy: -1.224 local terms energy: -188.964106 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -637.007637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.007637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.449997 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -162.118 Base-Backbone interact. energy: 0.609 local terms energy: -206.046679 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -855.101021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.101021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.414186 (E_RNA) where: Base-Base interactions energy: -600.791 where: short stacking energy: -248.380 Base-Backbone interact. energy: -0.381 local terms energy: -256.242322 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -823.199025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.199025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.441704 (E_RNA) where: Base-Base interactions energy: -583.796 where: short stacking energy: -236.781 Base-Backbone interact. energy: -0.922 local terms energy: -240.723395 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -810.717161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.717161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.229793 (E_RNA) where: Base-Base interactions energy: -558.996 where: short stacking energy: -240.103 Base-Backbone interact. energy: -0.124 local terms energy: -252.109398 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -773.647844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.647844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.543137 (E_RNA) where: Base-Base interactions energy: -550.108 where: short stacking energy: -229.073 Base-Backbone interact. energy: -0.667 local terms energy: -224.768007 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -763.462284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.877923 (E_RNA) where: Base-Base interactions energy: -525.161 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.442 local terms energy: -239.275162 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -66.803 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -707.618161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.618161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.339458 (E_RNA) where: Base-Base interactions energy: -480.242 where: short stacking energy: -191.327 Base-Backbone interact. energy: -1.893 local terms energy: -226.204524 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -693.257189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.257189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.191976 (E_RNA) where: Base-Base interactions energy: -479.407 where: short stacking energy: -205.159 Base-Backbone interact. energy: -0.414 local terms energy: -215.370623 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 1.935 (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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -672.468675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.468675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.788009 (E_RNA) where: Base-Base interactions energy: -478.932 where: short stacking energy: -189.129 Base-Backbone interact. energy: -1.130 local terms energy: -195.725869 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -651.079097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.079097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.848274 (E_RNA) where: Base-Base interactions energy: -460.977 where: short stacking energy: -190.382 Base-Backbone interact. energy: -0.287 local terms energy: -191.584180 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -636.905514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.000210 (E_RNA) where: Base-Base interactions energy: -458.545 where: short stacking energy: -195.562 Base-Backbone interact. energy: -1.281 local terms energy: -179.173867 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -845.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.929191 (E_RNA) where: Base-Base interactions energy: -586.190 where: short stacking energy: -248.768 Base-Backbone interact. energy: -0.474 local terms energy: -260.265215 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -831.417351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.417351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.032024 (E_RNA) where: Base-Base interactions energy: -587.560 where: short stacking energy: -252.939 Base-Backbone interact. energy: -0.275 local terms energy: -245.197245 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -65.476 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -801.783534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.783534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.895015 (E_RNA) where: Base-Base interactions energy: -558.648 where: short stacking energy: -248.716 Base-Backbone interact. energy: -0.748 local terms energy: -243.499558 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -768.360260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.360260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.553529 (E_RNA) where: Base-Base interactions energy: -545.433 where: short stacking energy: -228.616 Base-Backbone interact. energy: -0.959 local terms energy: -222.161778 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -765.927466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.927466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.430251 (E_RNA) where: Base-Base interactions energy: -533.186 where: short stacking energy: -214.946 Base-Backbone interact. energy: 0.532 local terms energy: -235.775918 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -714.460858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.460858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.996161 (E_RNA) where: Base-Base interactions energy: -504.141 where: short stacking energy: -198.648 Base-Backbone interact. energy: -0.596 local terms energy: -210.259616 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -683.585346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.585346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.580014 (E_RNA) where: Base-Base interactions energy: -472.191 where: short stacking energy: -197.024 Base-Backbone interact. energy: -0.113 local terms energy: -212.275246 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -54.894 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: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -658.904653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.904653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.307172 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -181.146 Base-Backbone interact. energy: 0.055 local terms energy: -206.709302 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -646.950153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.950153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.407414 (E_RNA) where: Base-Base interactions energy: -442.441 where: short stacking energy: -187.658 Base-Backbone interact. energy: -0.480 local terms energy: -204.486502 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -629.072351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.072351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.833367 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -174.688 Base-Backbone interact. energy: -0.980 local terms energy: -185.467685 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -834.816446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.816446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.886274 (E_RNA) where: Base-Base interactions energy: -568.879 where: short stacking energy: -256.048 Base-Backbone interact. energy: -0.220 local terms energy: -268.787558 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -81.512 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: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -828.519911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.519911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.872967 (E_RNA) where: Base-Base interactions energy: -572.819 where: short stacking energy: -240.577 Base-Backbone interact. energy: -0.139 local terms energy: -256.914734 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -73.622 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: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -789.364525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.364525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.969380 (E_RNA) where: Base-Base interactions energy: -541.198 where: short stacking energy: -234.662 Base-Backbone interact. energy: -0.841 local terms energy: -247.930549 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -774.396372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.396372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.432240 (E_RNA) where: Base-Base interactions energy: -540.503 where: short stacking energy: -224.904 Base-Backbone interact. energy: -0.620 local terms energy: -235.309182 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -57.674 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: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -741.014330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.014330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.203351 (E_RNA) where: Base-Base interactions energy: -504.152 where: short stacking energy: -214.224 Base-Backbone interact. energy: -0.153 local terms energy: -236.898114 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -744.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.070817 (E_RNA) where: Base-Base interactions energy: -522.156 where: short stacking energy: -228.845 Base-Backbone interact. energy: -1.478 local terms energy: -225.436698 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -692.041443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.041443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.578103 (E_RNA) where: Base-Base interactions energy: -481.857 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.730 local terms energy: -210.991518 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -45.890 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -653.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.377711 (E_RNA) where: Base-Base interactions energy: -453.577 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.514 local terms energy: -200.286785 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -650.107653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.107653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.440819 (E_RNA) where: Base-Base interactions energy: -460.141 where: short stacking energy: -182.034 Base-Backbone interact. energy: 0.012 local terms energy: -193.312568 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.943 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -629.118530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.118530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.890762 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.009 local terms energy: -205.685419 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -47.209 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: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -837.326594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.326594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.215712 (E_RNA) where: Base-Base interactions energy: -563.131 where: short stacking energy: -240.436 Base-Backbone interact. energy: -0.179 local terms energy: -275.906208 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -75.441 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -832.742991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.742991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.118927 (E_RNA) where: Base-Base interactions energy: -584.490 where: short stacking energy: -237.964 Base-Backbone interact. energy: -0.509 local terms energy: -249.119359 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -63.719 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -783.815755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.815755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.370102 (E_RNA) where: Base-Base interactions energy: -534.343 where: short stacking energy: -225.242 Base-Backbone interact. energy: -0.432 local terms energy: -250.594599 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -785.629171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.629171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.759518 (E_RNA) where: Base-Base interactions energy: -550.122 where: short stacking energy: -218.917 Base-Backbone interact. energy: -0.740 local terms energy: -234.896908 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -736.519383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.519383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.931533 (E_RNA) where: Base-Base interactions energy: -491.071 where: short stacking energy: -224.591 Base-Backbone interact. energy: 0.925 local terms energy: -247.785999 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -737.468458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.468458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.589074 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -208.106 Base-Backbone interact. energy: -0.870 local terms energy: -237.590360 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -64.634 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -688.788271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.788271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.000962 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -198.675 Base-Backbone interact. energy: 0.334 local terms energy: -210.417070 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -681.662307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.662307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.969379 (E_RNA) where: Base-Base interactions energy: -479.094 where: short stacking energy: -204.399 Base-Backbone interact. energy: -1.388 local terms energy: -202.487489 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -54.300 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -649.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.377255 (E_RNA) where: Base-Base interactions energy: -452.501 where: short stacking energy: -189.463 Base-Backbone interact. energy: 1.245 local terms energy: -200.120756 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 1.882 (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: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -623.007209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.586475 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -152.315 Base-Backbone interact. energy: -1.145 local terms energy: -187.009234 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -838.253412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.253412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.651799 (E_RNA) where: Base-Base interactions energy: -596.412 where: short stacking energy: -247.458 Base-Backbone interact. energy: -0.927 local terms energy: -242.313452 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -65.158 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -836.706751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.706751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.023249 (E_RNA) where: Base-Base interactions energy: -572.194 where: short stacking energy: -253.494 Base-Backbone interact. energy: -0.133 local terms energy: -265.695717 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -80.044 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -799.860223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.860223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.375007 (E_RNA) where: Base-Base interactions energy: -571.375 where: short stacking energy: -233.450 Base-Backbone interact. energy: -0.585 local terms energy: -228.415060 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -56.407 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -761.620947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.620947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.541636 (E_RNA) where: Base-Base interactions energy: -514.675 where: short stacking energy: -220.267 Base-Backbone interact. energy: -1.452 local terms energy: -247.414138 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -755.889150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.889150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.703229 (E_RNA) where: Base-Base interactions energy: -520.577 where: short stacking energy: -230.917 Base-Backbone interact. energy: -0.531 local terms energy: -235.595616 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -64.183 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -725.796703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.796703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.711034 (E_RNA) where: Base-Base interactions energy: -493.486 where: short stacking energy: -206.978 Base-Backbone interact. energy: 1.095 local terms energy: -236.319378 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -66.423 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -722.149249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.149249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.106089 (E_RNA) where: Base-Base interactions energy: -503.005 where: short stacking energy: -216.175 Base-Backbone interact. energy: 1.338 local terms energy: -221.438250 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -644.604325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.604325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.825376 (E_RNA) where: Base-Base interactions energy: -459.703 where: short stacking energy: -175.821 Base-Backbone interact. energy: 0.512 local terms energy: -187.633855 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.535 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: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -631.193334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.193334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.738234 (E_RNA) where: Base-Base interactions energy: -461.910 where: short stacking energy: -183.523 Base-Backbone interact. energy: 0.524 local terms energy: -170.352184 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -618.120435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.120435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.917804 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.174 local terms energy: -192.421507 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -827.903676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.903676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.210758 (E_RNA) where: Base-Base interactions energy: -588.176 where: short stacking energy: -253.244 Base-Backbone interact. energy: -0.360 local terms energy: -240.673835 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -64.873 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -805.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.429919 (E_RNA) where: Base-Base interactions energy: -553.983 where: short stacking energy: -245.246 Base-Backbone interact. energy: 2.272 local terms energy: -255.719429 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -798.072780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.072780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.871329 (E_RNA) where: Base-Base interactions energy: -566.379 where: short stacking energy: -222.197 Base-Backbone interact. energy: -0.415 local terms energy: -232.076937 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -757.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.189376 (E_RNA) where: Base-Base interactions energy: -529.252 where: short stacking energy: -224.010 Base-Backbone interact. energy: -0.417 local terms energy: -230.519888 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -746.222988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.222988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.984112 (E_RNA) where: Base-Base interactions energy: -523.930 where: short stacking energy: -221.741 Base-Backbone interact. energy: -0.264 local terms energy: -222.789787 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -733.274162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.274162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.667545 (E_RNA) where: Base-Base interactions energy: -508.476 where: short stacking energy: -213.478 Base-Backbone interact. energy: 2.162 local terms energy: -229.353369 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -73.373 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -714.358719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.358719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.724372 (E_RNA) where: Base-Base interactions energy: -519.264 where: short stacking energy: -209.766 Base-Backbone interact. energy: 0.632 local terms energy: -196.091903 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -647.461703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.461703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.230874 (E_RNA) where: Base-Base interactions energy: -455.265 where: short stacking energy: -176.646 Base-Backbone interact. energy: -0.743 local terms energy: -193.223514 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -665.315330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.315330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.538285 (E_RNA) where: Base-Base interactions energy: -472.781 where: short stacking energy: -185.011 Base-Backbone interact. energy: -0.881 local terms energy: -191.875622 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -644.812590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.812590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.820321 (E_RNA) where: Base-Base interactions energy: -445.781 where: short stacking energy: -192.736 Base-Backbone interact. energy: -0.531 local terms energy: -199.508171 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -849.850690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.850690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.224371 (E_RNA) where: Base-Base interactions energy: -581.374 where: short stacking energy: -247.108 Base-Backbone interact. energy: -0.328 local terms energy: -269.521510 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -72.913 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: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -830.692773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.692773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.080022 (E_RNA) where: Base-Base interactions energy: -596.487 where: short stacking energy: -231.816 Base-Backbone interact. energy: -0.200 local terms energy: -236.392808 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -793.028516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.028516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.408159 (E_RNA) where: Base-Base interactions energy: -525.490 where: short stacking energy: -236.998 Base-Backbone interact. energy: -0.087 local terms energy: -267.831756 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -785.086287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.086287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.467011 (E_RNA) where: Base-Base interactions energy: -566.525 where: short stacking energy: -220.261 Base-Backbone interact. energy: -0.154 local terms energy: -218.787889 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -739.194417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.194417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.894831 (E_RNA) where: Base-Base interactions energy: -512.547 where: short stacking energy: -228.542 Base-Backbone interact. energy: -0.425 local terms energy: -226.922974 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -58.727 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -739.377827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.377827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.934431 (E_RNA) where: Base-Base interactions energy: -506.234 where: short stacking energy: -216.805 Base-Backbone interact. energy: -0.422 local terms energy: -236.278016 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -725.362042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.362042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.118706 (E_RNA) where: Base-Base interactions energy: -503.164 where: short stacking energy: -199.584 Base-Backbone interact. energy: -0.726 local terms energy: -222.229295 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -61.491 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -659.837331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.837331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.248095 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -184.051 Base-Backbone interact. energy: -0.410 local terms energy: -230.769170 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -670.448074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.448074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.081865 (E_RNA) where: Base-Base interactions energy: -464.075 where: short stacking energy: -187.815 Base-Backbone interact. energy: -0.558 local terms energy: -206.449769 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -52.626 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -630.454229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.454229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.547614 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.782 local terms energy: -213.942550 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -856.942929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.942929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.015030 (E_RNA) where: Base-Base interactions energy: -594.547 where: short stacking energy: -270.349 Base-Backbone interact. energy: -0.886 local terms energy: -263.582493 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -822.629002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.629002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.989441 (E_RNA) where: Base-Base interactions energy: -576.919 where: short stacking energy: -234.321 Base-Backbone interact. energy: -0.686 local terms energy: -247.383937 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -789.789759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.789759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.409868 (E_RNA) where: Base-Base interactions energy: -526.370 where: short stacking energy: -243.987 Base-Backbone interact. energy: -0.476 local terms energy: -263.563212 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -71.025 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -795.978971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.978971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.274790 (E_RNA) where: Base-Base interactions energy: -553.402 where: short stacking energy: -238.494 Base-Backbone interact. energy: -0.244 local terms energy: -243.628154 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -749.388084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.388084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.934785 (E_RNA) where: Base-Base interactions energy: -512.702 where: short stacking energy: -213.280 Base-Backbone interact. energy: 0.133 local terms energy: -238.366506 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -735.006035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.006035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.985063 (E_RNA) where: Base-Base interactions energy: -503.956 where: short stacking energy: -222.430 Base-Backbone interact. energy: 1.930 local terms energy: -234.959383 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -700.845322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.845322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.177532 (E_RNA) where: Base-Base interactions energy: -478.027 where: short stacking energy: -187.289 Base-Backbone interact. energy: -0.234 local terms energy: -222.916815 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -656.678144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.678144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.659073 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.897 local terms energy: -216.473468 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -657.979509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.979509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.831658 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -163.504 Base-Backbone interact. energy: -1.169 local terms energy: -220.943681 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -620.106848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.106848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.316890 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.330 local terms energy: -190.525490 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -41.777 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -843.631417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.631417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.761657 (E_RNA) where: Base-Base interactions energy: -584.174 where: short stacking energy: -239.190 Base-Backbone interact. energy: -0.367 local terms energy: -260.220715 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -71.678 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: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -841.621322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.621322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.957281 (E_RNA) where: Base-Base interactions energy: -585.374 where: short stacking energy: -253.140 Base-Backbone interact. energy: -1.963 local terms energy: -255.620256 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -778.736825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.148632 (E_RNA) where: Base-Base interactions energy: -510.556 where: short stacking energy: -234.687 Base-Backbone interact. energy: -1.840 local terms energy: -267.753157 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -76.263 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -766.942527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.942527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.570943 (E_RNA) where: Base-Base interactions energy: -532.425 where: short stacking energy: -219.441 Base-Backbone interact. energy: -0.424 local terms energy: -234.722093 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -763.492080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.492080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.059295 (E_RNA) where: Base-Base interactions energy: -514.741 where: short stacking energy: -221.150 Base-Backbone interact. energy: -1.152 local terms energy: -250.166153 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -737.620264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.620264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.251261 (E_RNA) where: Base-Base interactions energy: -501.537 where: short stacking energy: -233.588 Base-Backbone interact. energy: -1.362 local terms energy: -239.352313 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -73.792 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -712.472952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.472952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.252618 (E_RNA) where: Base-Base interactions energy: -488.511 where: short stacking energy: -200.459 Base-Backbone interact. energy: 0.173 local terms energy: -225.915128 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -61.584 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -691.666054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.666054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.463142 (E_RNA) where: Base-Base interactions energy: -487.822 where: short stacking energy: -203.673 Base-Backbone interact. energy: -0.653 local terms energy: -203.988553 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -681.208751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.208751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.772039 (E_RNA) where: Base-Base interactions energy: -471.011 where: short stacking energy: -191.112 Base-Backbone interact. energy: -0.162 local terms energy: -210.598606 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -640.164908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.164908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.356979 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -175.883 Base-Backbone interact. energy: 2.570 local terms energy: -202.441664 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -43.807 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -868.413539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.413539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.455405 (E_RNA) where: Base-Base interactions energy: -599.720 where: short stacking energy: -259.248 Base-Backbone interact. energy: -0.374 local terms energy: -269.361378 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -781.083710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.083710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.220074 (E_RNA) where: Base-Base interactions energy: -532.489 where: short stacking energy: -238.745 Base-Backbone interact. energy: -0.250 local terms energy: -249.480668 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -812.166010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.166010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.707750 (E_RNA) where: Base-Base interactions energy: -554.811 where: short stacking energy: -242.772 Base-Backbone interact. energy: -0.596 local terms energy: -258.301043 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -71.997 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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -789.739356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.739356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.911556 (E_RNA) where: Base-Base interactions energy: -548.039 where: short stacking energy: -237.494 Base-Backbone interact. energy: -0.181 local terms energy: -243.692081 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -752.776857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.776857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.047657 (E_RNA) where: Base-Base interactions energy: -527.811 where: short stacking energy: -232.455 Base-Backbone interact. energy: -0.247 local terms energy: -224.989268 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -725.806006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.806006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.300776 (E_RNA) where: Base-Base interactions energy: -495.594 where: short stacking energy: -207.059 Base-Backbone interact. energy: -1.255 local terms energy: -229.451869 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -699.609301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.609301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.628452 (E_RNA) where: Base-Base interactions energy: -507.046 where: short stacking energy: -204.326 Base-Backbone interact. energy: -0.259 local terms energy: -194.323603 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -676.719662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.719662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.338777 (E_RNA) where: Base-Base interactions energy: -467.842 where: short stacking energy: -201.216 Base-Backbone interact. energy: 0.779 local terms energy: -210.275743 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -56.483 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -635.404967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.404967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.240173 (E_RNA) where: Base-Base interactions energy: -454.385 where: short stacking energy: -180.463 Base-Backbone interact. energy: -1.430 local terms energy: -181.425563 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -592.159572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.159572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830997 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -175.127 Base-Backbone interact. energy: 1.766 local terms energy: -181.186946 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -859.818577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.818577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.459609 (E_RNA) where: Base-Base interactions energy: -594.428 where: short stacking energy: -258.200 Base-Backbone interact. energy: 0.451 local terms energy: -266.482500 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -780.709655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.709655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.779883 (E_RNA) where: Base-Base interactions energy: -528.792 where: short stacking energy: -230.537 Base-Backbone interact. energy: -1.562 local terms energy: -252.425810 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -805.195943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.195943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.144109 (E_RNA) where: Base-Base interactions energy: -554.567 where: short stacking energy: -252.307 Base-Backbone interact. energy: -0.250 local terms energy: -252.327529 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -74.632 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -785.755659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.755659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.656364 (E_RNA) where: Base-Base interactions energy: -532.427 where: short stacking energy: -231.369 Base-Backbone interact. energy: 0.761 local terms energy: -255.989968 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -738.283967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.283967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.015423 (E_RNA) where: Base-Base interactions energy: -502.290 where: short stacking energy: -208.308 Base-Backbone interact. energy: -0.566 local terms energy: -236.159564 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -745.344485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.344485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.099660 (E_RNA) where: Base-Base interactions energy: -504.556 where: short stacking energy: -217.574 Base-Backbone interact. energy: -2.148 local terms energy: -239.396075 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -67.670 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -694.499274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.499274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.603204 (E_RNA) where: Base-Base interactions energy: -467.353 where: short stacking energy: -193.967 Base-Backbone interact. energy: -0.338 local terms energy: -228.911934 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -666.522832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.522832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.062867 (E_RNA) where: Base-Base interactions energy: -470.500 where: short stacking energy: -194.212 Base-Backbone interact. energy: 2.386 local terms energy: -199.949085 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -53.578 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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -659.535646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.535646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.114801 (E_RNA) where: Base-Base interactions energy: -469.664 where: short stacking energy: -179.828 Base-Backbone interact. energy: -0.440 local terms energy: -194.011130 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -602.076096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824783 (E_RNA) where: Base-Base interactions energy: -443.663 where: short stacking energy: -161.774 Base-Backbone interact. energy: -2.492 local terms energy: -159.670433 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -850.365209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.365209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.509502 (E_RNA) where: Base-Base interactions energy: -595.970 where: short stacking energy: -248.102 Base-Backbone interact. energy: -0.499 local terms energy: -254.040723 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -807.132772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.132772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.464695 (E_RNA) where: Base-Base interactions energy: -554.817 where: short stacking energy: -246.726 Base-Backbone interact. energy: -0.212 local terms energy: -253.435487 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -797.913958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.913958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.447894 (E_RNA) where: Base-Base interactions energy: -546.499 where: short stacking energy: -237.286 Base-Backbone interact. energy: -0.773 local terms energy: -252.176209 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -785.651475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.651475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.914870 (E_RNA) where: Base-Base interactions energy: -539.191 where: short stacking energy: -240.164 Base-Backbone interact. energy: -0.727 local terms energy: -247.997001 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -68.536 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -765.897895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.897895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.089256 (E_RNA) where: Base-Base interactions energy: -534.072 where: short stacking energy: -223.320 Base-Backbone interact. energy: -0.804 local terms energy: -231.213876 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -754.552321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.552321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.379712 (E_RNA) where: Base-Base interactions energy: -520.782 where: short stacking energy: -226.113 Base-Backbone interact. energy: -1.188 local terms energy: -233.409925 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -62.295 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -721.900526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.900526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.224284 (E_RNA) where: Base-Base interactions energy: -494.334 where: short stacking energy: -209.987 Base-Backbone interact. energy: 0.245 local terms energy: -230.135355 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -658.905254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.905254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.247548 (E_RNA) where: Base-Base interactions energy: -462.198 where: short stacking energy: -194.988 Base-Backbone interact. energy: -0.136 local terms energy: -197.913487 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -641.698143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.698143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.696610 (E_RNA) where: Base-Base interactions energy: -448.613 where: short stacking energy: -170.256 Base-Backbone interact. energy: -1.613 local terms energy: -193.470565 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.998 (S_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: 475 Temperature: 1.350000 Total energy: -594.212931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960045 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -181.256 Base-Backbone interact. energy: -2.853 local terms energy: -178.598156 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -815.707745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.707745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.224599 (E_RNA) where: Base-Base interactions energy: -554.835 where: short stacking energy: -239.068 Base-Backbone interact. energy: -0.467 local terms energy: -261.922044 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -72.291 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -828.145948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.145948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.693155 (E_RNA) where: Base-Base interactions energy: -572.857 where: short stacking energy: -245.033 Base-Backbone interact. energy: -0.172 local terms energy: -255.664242 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -73.219 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -802.285953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.285953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.365753 (E_RNA) where: Base-Base interactions energy: -544.535 where: short stacking energy: -245.156 Base-Backbone interact. energy: -0.520 local terms energy: -259.311420 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -774.680497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.680497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.002223 (E_RNA) where: Base-Base interactions energy: -541.759 where: short stacking energy: -248.329 Base-Backbone interact. energy: -0.151 local terms energy: -237.092417 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -743.066742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.066742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.857967 (E_RNA) where: Base-Base interactions energy: -503.978 where: short stacking energy: -220.702 Base-Backbone interact. energy: -0.350 local terms energy: -239.530438 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 0.791 (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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -742.361029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.361029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.548693 (E_RNA) where: Base-Base interactions energy: -517.441 where: short stacking energy: -208.286 Base-Backbone interact. energy: -0.546 local terms energy: -225.561206 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -735.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.495410 (E_RNA) where: Base-Base interactions energy: -504.259 where: short stacking energy: -231.845 Base-Backbone interact. energy: -0.101 local terms energy: -234.135945 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: 2.857 (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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -670.282631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.476544 (E_RNA) where: Base-Base interactions energy: -453.252 where: short stacking energy: -195.132 Base-Backbone interact. energy: -0.395 local terms energy: -217.830049 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -634.816778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.816778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.990275 (E_RNA) where: Base-Base interactions energy: -460.744 where: short stacking energy: -185.791 Base-Backbone interact. energy: -0.782 local terms energy: -174.464381 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.987 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: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -605.209840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259165 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -182.353 Base-Backbone interact. energy: -0.346 local terms energy: -173.421160 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -810.963928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.963928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.155511 (E_RNA) where: Base-Base interactions energy: -567.434 where: short stacking energy: -252.335 Base-Backbone interact. energy: -0.809 local terms energy: -244.913131 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -66.782 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: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -806.699667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.699667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.867530 (E_RNA) where: Base-Base interactions energy: -550.841 where: short stacking energy: -233.129 Base-Backbone interact. energy: -0.382 local terms energy: -256.644654 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -786.764243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.764243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.846294 (E_RNA) where: Base-Base interactions energy: -552.480 where: short stacking energy: -231.463 Base-Backbone interact. energy: -0.557 local terms energy: -235.808783 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -792.329157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.329157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.179864 (E_RNA) where: Base-Base interactions energy: -564.288 where: short stacking energy: -238.039 Base-Backbone interact. energy: -1.129 local terms energy: -228.763321 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -71.802 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -746.125173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.125173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.691893 (E_RNA) where: Base-Base interactions energy: -523.335 where: short stacking energy: -215.514 Base-Backbone interact. energy: -0.261 local terms energy: -223.096456 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -57.290 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -752.359448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.359448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.304273 (E_RNA) where: Base-Base interactions energy: -506.840 where: short stacking energy: -233.289 Base-Backbone interact. energy: -0.557 local terms energy: -247.906846 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -77.660 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -728.536418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.536418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.522922 (E_RNA) where: Base-Base interactions energy: -521.365 where: short stacking energy: -210.220 Base-Backbone interact. energy: -0.535 local terms energy: -208.622507 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -670.761719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.761719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.433910 (E_RNA) where: Base-Base interactions energy: -463.353 where: short stacking energy: -183.504 Base-Backbone interact. energy: -0.319 local terms energy: -207.761145 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -58.997 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -643.899128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.899128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.680123 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -187.188 Base-Backbone interact. energy: 0.156 local terms energy: -200.178845 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -48.548 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -611.907579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.907579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.311728 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -170.317 Base-Backbone interact. energy: 0.137 local terms energy: -171.187142 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -801.977181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.977181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.088911 (E_RNA) where: Base-Base interactions energy: -558.326 where: short stacking energy: -241.068 Base-Backbone interact. energy: -0.942 local terms energy: -246.820869 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -823.359286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.359286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.053292 (E_RNA) where: Base-Base interactions energy: -556.015 where: short stacking energy: -223.723 Base-Backbone interact. energy: -0.978 local terms energy: -268.060780 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -65.229 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: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -806.940097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.940097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.103274 (E_RNA) where: Base-Base interactions energy: -555.812 where: short stacking energy: -225.272 Base-Backbone interact. energy: -0.854 local terms energy: -252.437706 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -782.526924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.526924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.994801 (E_RNA) where: Base-Base interactions energy: -544.291 where: short stacking energy: -220.453 Base-Backbone interact. energy: -0.257 local terms energy: -240.446888 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -751.089135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.089135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.486216 (E_RNA) where: Base-Base interactions energy: -503.607 where: short stacking energy: -225.957 Base-Backbone interact. energy: -0.745 local terms energy: -249.133463 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -730.274199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.274199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.742913 (E_RNA) where: Base-Base interactions energy: -492.993 where: short stacking energy: -207.372 Base-Backbone interact. energy: -0.228 local terms energy: -239.521980 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -707.336792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.336792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.403112 (E_RNA) where: Base-Base interactions energy: -491.953 where: short stacking energy: -199.583 Base-Backbone interact. energy: -1.511 local terms energy: -215.938751 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -627.335552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.335552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.014494 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.818 local terms energy: -192.815280 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -46.984 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -647.834288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.834288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.353829 (E_RNA) where: Base-Base interactions energy: -451.751 where: short stacking energy: -179.842 Base-Backbone interact. energy: 1.481 local terms energy: -199.083558 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.862 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: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -656.478368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.478368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.104849 (E_RNA) where: Base-Base interactions energy: -443.571 where: short stacking energy: -189.809 Base-Backbone interact. energy: -1.143 local terms energy: -213.390802 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -59.940 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -837.452171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.452171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.975511 (E_RNA) where: Base-Base interactions energy: -577.218 where: short stacking energy: -255.210 Base-Backbone interact. energy: -0.513 local terms energy: -261.244868 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -830.530615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.530615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.945461 (E_RNA) where: Base-Base interactions energy: -579.131 where: short stacking energy: -239.936 Base-Backbone interact. energy: -0.111 local terms energy: -253.703633 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -61.848 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: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -814.045273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.045273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.006361 (E_RNA) where: Base-Base interactions energy: -571.233 where: short stacking energy: -245.478 Base-Backbone interact. energy: -1.021 local terms energy: -243.752039 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -759.920637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.920637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.278464 (E_RNA) where: Base-Base interactions energy: -516.711 where: short stacking energy: -210.051 Base-Backbone interact. energy: -0.335 local terms energy: -243.232906 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -59.084 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -744.556063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.556063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.562112 (E_RNA) where: Base-Base interactions energy: -515.852 where: short stacking energy: -224.163 Base-Backbone interact. energy: -0.416 local terms energy: -230.294508 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -717.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.380564 (E_RNA) where: Base-Base interactions energy: -503.256 where: short stacking energy: -214.508 Base-Backbone interact. energy: 0.084 local terms energy: -215.208487 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -59.969 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -714.019867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.019867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.576204 (E_RNA) where: Base-Base interactions energy: -479.679 where: short stacking energy: -205.383 Base-Backbone interact. energy: -0.310 local terms energy: -234.587538 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -692.922781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.922781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.137172 (E_RNA) where: Base-Base interactions energy: -479.067 where: short stacking energy: -199.167 Base-Backbone interact. energy: -0.528 local terms energy: -213.541501 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -641.646229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.646229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.227027 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.451 local terms energy: -208.166908 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -636.584467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.584467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.028892 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.233 local terms energy: -199.855992 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -838.547790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.547790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.372252 (E_RNA) where: Base-Base interactions energy: -588.330 where: short stacking energy: -241.394 Base-Backbone interact. energy: -0.367 local terms energy: -250.675073 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -76.215 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -801.637588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.637588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.603872 (E_RNA) where: Base-Base interactions energy: -562.949 where: short stacking energy: -248.734 Base-Backbone interact. energy: 0.335 local terms energy: -240.990421 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 1.966 (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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -814.989094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.989094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.574310 (E_RNA) where: Base-Base interactions energy: -569.714 where: short stacking energy: -254.780 Base-Backbone interact. energy: 0.259 local terms energy: -248.119269 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -789.382406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.382406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.792289 (E_RNA) where: Base-Base interactions energy: -544.684 where: short stacking energy: -229.159 Base-Backbone interact. energy: -0.563 local terms energy: -244.545058 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -66.183 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -737.936232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.756066 (E_RNA) where: Base-Base interactions energy: -502.910 where: short stacking energy: -209.876 Base-Backbone interact. energy: -0.350 local terms energy: -235.496849 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -709.798829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.798829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.953508 (E_RNA) where: Base-Base interactions energy: -499.987 where: short stacking energy: -197.845 Base-Backbone interact. energy: -0.761 local terms energy: -211.205964 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -720.804817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.804817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.720640 (E_RNA) where: Base-Base interactions energy: -515.489 where: short stacking energy: -207.110 Base-Backbone interact. energy: 2.945 local terms energy: -210.176004 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -58.921 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -676.077751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.077751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.657297 (E_RNA) where: Base-Base interactions energy: -453.361 where: short stacking energy: -191.732 Base-Backbone interact. energy: 0.847 local terms energy: -224.143237 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -640.557728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.557728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.235723 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -183.986 Base-Backbone interact. energy: 0.645 local terms energy: -199.691435 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -612.805494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.196490 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.965 local terms energy: -178.563361 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 3.391 (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: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -842.239099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.239099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.886109 (E_RNA) where: Base-Base interactions energy: -586.049 where: short stacking energy: -252.044 Base-Backbone interact. energy: 1.015 local terms energy: -257.852401 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -72.968 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -829.769540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.769540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.166156 (E_RNA) where: Base-Base interactions energy: -585.730 where: short stacking energy: -253.473 Base-Backbone interact. energy: -1.055 local terms energy: -244.381276 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: 1.397 (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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -779.056401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.056401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.114943 (E_RNA) where: Base-Base interactions energy: -535.605 where: short stacking energy: -253.299 Base-Backbone interact. energy: -1.625 local terms energy: -242.885087 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -72.612 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: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -771.180336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.180336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.421899 (E_RNA) where: Base-Base interactions energy: -550.057 where: short stacking energy: -213.607 Base-Backbone interact. energy: -0.674 local terms energy: -220.690848 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -58.948 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -740.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.932478 (E_RNA) where: Base-Base interactions energy: -516.560 where: short stacking energy: -216.030 Base-Backbone interact. energy: -0.841 local terms energy: -223.532231 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -733.587599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.587599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.208510 (E_RNA) where: Base-Base interactions energy: -512.700 where: short stacking energy: -212.814 Base-Backbone interact. energy: 2.585 local terms energy: -225.093429 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -696.965337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.965337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.387396 (E_RNA) where: Base-Base interactions energy: -493.651 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.406 local terms energy: -204.330881 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -637.299987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.299987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.218562 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -189.386 Base-Backbone interact. energy: -1.265 local terms energy: -216.112276 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -664.074224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.074224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.425717 (E_RNA) where: Base-Base interactions energy: -464.196 where: short stacking energy: -187.883 Base-Backbone interact. energy: -0.261 local terms energy: -199.968157 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -617.229258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.229258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.821495 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.583 local terms energy: -192.284806 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -852.955842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.955842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.057103 (E_RNA) where: Base-Base interactions energy: -589.678 where: short stacking energy: -249.152 Base-Backbone interact. energy: -0.585 local terms energy: -263.793961 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -68.217 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -805.582434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.582434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.750766 (E_RNA) where: Base-Base interactions energy: -562.324 where: short stacking energy: -243.810 Base-Backbone interact. energy: -0.588 local terms energy: -242.837966 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -790.436008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.436008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.475592 (E_RNA) where: Base-Base interactions energy: -546.721 where: short stacking energy: -220.987 Base-Backbone interact. energy: -0.711 local terms energy: -244.044200 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -59.465 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -767.341532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.341532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.606028 (E_RNA) where: Base-Base interactions energy: -518.977 where: short stacking energy: -240.928 Base-Backbone interact. energy: -0.499 local terms energy: -250.130320 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -68.996 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -732.409068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.409068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.721311 (E_RNA) where: Base-Base interactions energy: -506.199 where: short stacking energy: -210.246 Base-Backbone interact. energy: -0.880 local terms energy: -225.642668 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -722.236429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.236429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.243105 (E_RNA) where: Base-Base interactions energy: -508.978 where: short stacking energy: -195.574 Base-Backbone interact. energy: -1.302 local terms energy: -212.962452 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -56.994 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: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -692.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.652534 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -203.859 Base-Backbone interact. energy: -0.109 local terms energy: -214.254868 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -51.257 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -657.267892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.267892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.823871 (E_RNA) where: Base-Base interactions energy: -457.175 where: short stacking energy: -185.017 Base-Backbone interact. energy: 0.309 local terms energy: -200.957442 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -51.474 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -639.394473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.394473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.361936 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -170.007 Base-Backbone interact. energy: -1.699 local terms energy: -202.872001 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -632.985390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.985390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.513000 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -169.489 Base-Backbone interact. energy: 1.777 local terms energy: -198.535229 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -45.447 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: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -848.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.751067 (E_RNA) where: Base-Base interactions energy: -596.588 where: short stacking energy: -244.272 Base-Backbone interact. energy: -0.332 local terms energy: -251.830492 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -814.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.134967 (E_RNA) where: Base-Base interactions energy: -578.830 where: short stacking energy: -238.168 Base-Backbone interact. energy: -1.158 local terms energy: -235.146815 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -64.213 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -799.517361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.517361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.911711 (E_RNA) where: Base-Base interactions energy: -560.099 where: short stacking energy: -218.022 Base-Backbone interact. energy: -0.056 local terms energy: -239.757255 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -57.597 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: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -771.197393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.197393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.469580 (E_RNA) where: Base-Base interactions energy: -530.576 where: short stacking energy: -236.904 Base-Backbone interact. energy: -0.875 local terms energy: -241.018813 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -67.807 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -741.783464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.783464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.806647 (E_RNA) where: Base-Base interactions energy: -517.081 where: short stacking energy: -219.791 Base-Backbone interact. energy: -0.175 local terms energy: -226.551253 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -712.456920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.456920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.445317 (E_RNA) where: Base-Base interactions energy: -492.468 where: short stacking energy: -199.248 Base-Backbone interact. energy: -0.242 local terms energy: -220.735613 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.710 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: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -692.902019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.902019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.225984 (E_RNA) where: Base-Base interactions energy: -482.950 where: short stacking energy: -204.524 Base-Backbone interact. energy: -2.434 local terms energy: -207.841163 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -654.931021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.931021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.633369 (E_RNA) where: Base-Base interactions energy: -461.804 where: short stacking energy: -202.909 Base-Backbone interact. energy: -0.710 local terms energy: -194.119210 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -632.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.590672 (E_RNA) where: Base-Base interactions energy: -452.479 where: short stacking energy: -174.078 Base-Backbone interact. energy: -1.586 local terms energy: -185.525957 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -640.219203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.219203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.741918 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -182.963 Base-Backbone interact. energy: 2.016 local terms energy: -200.589827 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -833.742967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.742967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.217517 (E_RNA) where: Base-Base interactions energy: -587.121 where: short stacking energy: -234.059 Base-Backbone interact. energy: -0.303 local terms energy: -247.793411 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -839.067976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.067976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.249318 (E_RNA) where: Base-Base interactions energy: -576.010 where: short stacking energy: -243.095 Base-Backbone interact. energy: -1.311 local terms energy: -262.927421 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -67.881 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -775.275606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.275606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.477369 (E_RNA) where: Base-Base interactions energy: -539.426 where: short stacking energy: -226.570 Base-Backbone interact. energy: 0.850 local terms energy: -236.900858 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -772.325330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.596554 (E_RNA) where: Base-Base interactions energy: -539.808 where: short stacking energy: -212.455 Base-Backbone interact. energy: -0.246 local terms energy: -234.543215 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -61.957 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -737.665333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.665333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.889113 (E_RNA) where: Base-Base interactions energy: -520.822 where: short stacking energy: -205.077 Base-Backbone interact. energy: -1.156 local terms energy: -216.911506 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -65.148 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -716.049815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.049815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.945329 (E_RNA) where: Base-Base interactions energy: -484.580 where: short stacking energy: -187.135 Base-Backbone interact. energy: -1.728 local terms energy: -231.636912 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 1.896 (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: 484 Temperature: 1.200000 Total energy: -691.717971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.717971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.358085 (E_RNA) where: Base-Base interactions energy: -462.895 where: short stacking energy: -199.977 Base-Backbone interact. energy: -0.385 local terms energy: -230.078723 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -643.068524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.068524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.762972 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.062 Base-Backbone interact. energy: -2.180 local terms energy: -216.934765 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -48.832 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -640.198736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.198736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.699102 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -174.840 Base-Backbone interact. energy: -1.348 local terms energy: -211.665933 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -634.375799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.348181 (E_RNA) where: Base-Base interactions energy: -454.086 where: short stacking energy: -191.991 Base-Backbone interact. energy: -0.538 local terms energy: -181.723992 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -839.288773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.288773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.657713 (E_RNA) where: Base-Base interactions energy: -582.490 where: short stacking energy: -249.066 Base-Backbone interact. energy: -0.918 local terms energy: -257.250353 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -820.862066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.862066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.630312 (E_RNA) where: Base-Base interactions energy: -578.974 where: short stacking energy: -237.474 Base-Backbone interact. energy: -0.896 local terms energy: -241.760036 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -785.372055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.372055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.901405 (E_RNA) where: Base-Base interactions energy: -551.630 where: short stacking energy: -233.073 Base-Backbone interact. energy: -0.574 local terms energy: -233.697013 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -779.921710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.921710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.180664 (E_RNA) where: Base-Base interactions energy: -536.672 where: short stacking energy: -220.250 Base-Backbone interact. energy: -0.954 local terms energy: -244.554604 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -726.817857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.817857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.489785 (E_RNA) where: Base-Base interactions energy: -492.146 where: short stacking energy: -216.159 Base-Backbone interact. energy: -2.044 local terms energy: -234.300142 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -719.738551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.738551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.856486 (E_RNA) where: Base-Base interactions energy: -483.893 where: short stacking energy: -210.054 Base-Backbone interact. energy: -0.147 local terms energy: -237.817026 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -683.887177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.887177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.290860 (E_RNA) where: Base-Base interactions energy: -459.142 where: short stacking energy: -189.386 Base-Backbone interact. energy: 0.119 local terms energy: -225.268153 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -668.311530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.311530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.090071 (E_RNA) where: Base-Base interactions energy: -463.278 where: short stacking energy: -187.565 Base-Backbone interact. energy: -1.535 local terms energy: -204.276944 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -638.307808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.307808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.519998 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -180.883 Base-Backbone interact. energy: -0.283 local terms energy: -195.722361 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -577.414438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.841280 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.352 local terms energy: -180.396342 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -841.423389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.423389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.795591 (E_RNA) where: Base-Base interactions energy: -586.731 where: short stacking energy: -241.924 Base-Backbone interact. energy: -0.403 local terms energy: -255.662094 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -68.135 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: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -833.023129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.023129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.423393 (E_RNA) where: Base-Base interactions energy: -581.811 where: short stacking energy: -241.537 Base-Backbone interact. energy: -1.043 local terms energy: -251.569306 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -69.421 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -780.269894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.269894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.679456 (E_RNA) where: Base-Base interactions energy: -543.727 where: short stacking energy: -241.335 Base-Backbone interact. energy: 0.744 local terms energy: -237.696155 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -66.620 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -754.427086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.427086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.775927 (E_RNA) where: Base-Base interactions energy: -520.714 where: short stacking energy: -215.259 Base-Backbone interact. energy: -0.206 local terms energy: -235.855788 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -739.978548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.978548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.080513 (E_RNA) where: Base-Base interactions energy: -503.766 where: short stacking energy: -221.339 Base-Backbone interact. energy: -0.086 local terms energy: -239.227978 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -706.196540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.196540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.300287 (E_RNA) where: Base-Base interactions energy: -492.960 where: short stacking energy: -199.094 Base-Backbone interact. energy: 0.685 local terms energy: -216.025845 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -701.818629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.818629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.004195 (E_RNA) where: Base-Base interactions energy: -472.758 where: short stacking energy: -193.675 Base-Backbone interact. energy: -0.289 local terms energy: -230.956840 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -56.843 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -670.542288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.542288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.229146 (E_RNA) where: Base-Base interactions energy: -465.293 where: short stacking energy: -178.182 Base-Backbone interact. energy: -0.965 local terms energy: -204.970893 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -48.591 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -643.811755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.811755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.693445 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.553 local terms energy: -204.536262 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -622.148285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.148285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.998455 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -184.119 Base-Backbone interact. energy: -2.550 local terms energy: -189.250281 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -846.315744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.315744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.551372 (E_RNA) where: Base-Base interactions energy: -588.457 where: short stacking energy: -257.124 Base-Backbone interact. energy: -0.164 local terms energy: -259.929919 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -66.807 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -802.328510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.328510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.170957 (E_RNA) where: Base-Base interactions energy: -556.707 where: short stacking energy: -232.429 Base-Backbone interact. energy: -0.558 local terms energy: -245.906670 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -68.342 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -768.617804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.617804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.550075 (E_RNA) where: Base-Base interactions energy: -521.656 where: short stacking energy: -211.894 Base-Backbone interact. energy: -0.481 local terms energy: -247.413219 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -64.009 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -750.085021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.085021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.001906 (E_RNA) where: Base-Base interactions energy: -505.617 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.208 local terms energy: -246.176474 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -723.176318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.176318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.066518 (E_RNA) where: Base-Base interactions energy: -496.245 where: short stacking energy: -212.256 Base-Backbone interact. energy: -0.859 local terms energy: -226.962095 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -62.032 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -751.353621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.353621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.864897 (E_RNA) where: Base-Base interactions energy: -527.017 where: short stacking energy: -231.694 Base-Backbone interact. energy: 0.017 local terms energy: -225.865020 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -705.823133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.588347 (E_RNA) where: Base-Base interactions energy: -497.057 where: short stacking energy: -205.952 Base-Backbone interact. energy: -0.175 local terms energy: -211.357054 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -682.220320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.220320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.154040 (E_RNA) where: Base-Base interactions energy: -460.957 where: short stacking energy: -193.661 Base-Backbone interact. energy: -0.588 local terms energy: -221.608903 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.934 (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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -641.093923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.093923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.477431 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -171.548 Base-Backbone interact. energy: 1.340 local terms energy: -202.314539 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 1.384 (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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -616.748181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.748181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.636731 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -181.749 Base-Backbone interact. energy: -0.990 local terms energy: -179.813979 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -828.241713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.241713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.644667 (E_RNA) where: Base-Base interactions energy: -584.067 where: short stacking energy: -225.454 Base-Backbone interact. energy: -1.660 local terms energy: -242.918236 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -817.298402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.298402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.238032 (E_RNA) where: Base-Base interactions energy: -565.395 where: short stacking energy: -238.704 Base-Backbone interact. energy: -1.209 local terms energy: -252.633398 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -775.009480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.009480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.664115 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -223.244 Base-Backbone interact. energy: -1.240 local terms energy: -236.868828 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -756.605776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.605776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.036779 (E_RNA) where: Base-Base interactions energy: -515.086 where: short stacking energy: -224.934 Base-Backbone interact. energy: -0.170 local terms energy: -243.780886 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -724.068883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.068883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.426579 (E_RNA) where: Base-Base interactions energy: -494.882 where: short stacking energy: -213.023 Base-Backbone interact. energy: -2.080 local terms energy: -227.464127 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -58.959 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: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -711.226028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.226028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.219553 (E_RNA) where: Base-Base interactions energy: -488.460 where: short stacking energy: -191.642 Base-Backbone interact. energy: 1.693 local terms energy: -225.452877 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -54.438 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: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -706.224724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.224724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.382811 (E_RNA) where: Base-Base interactions energy: -494.944 where: short stacking energy: -208.777 Base-Backbone interact. energy: 2.063 local terms energy: -216.501632 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -676.715824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.715824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.342664 (E_RNA) where: Base-Base interactions energy: -473.179 where: short stacking energy: -191.711 Base-Backbone interact. energy: 2.870 local terms energy: -207.033599 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -627.310101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.310101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.546547 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -166.755 Base-Backbone interact. energy: -1.004 local terms energy: -198.836377 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -588.542732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033329 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.457 local terms energy: -163.449073 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -849.027744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.027744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.753902 (E_RNA) where: Base-Base interactions energy: -597.436 where: short stacking energy: -240.470 Base-Backbone interact. energy: 1.885 local terms energy: -254.202925 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -64.534 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -817.771708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.771708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.152399 (E_RNA) where: Base-Base interactions energy: -556.361 where: short stacking energy: -226.731 Base-Backbone interact. energy: -0.203 local terms energy: -262.588217 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -796.601523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.601523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.026948 (E_RNA) where: Base-Base interactions energy: -548.232 where: short stacking energy: -228.125 Base-Backbone interact. energy: 1.241 local terms energy: -250.035901 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -748.702709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.702709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.832600 (E_RNA) where: Base-Base interactions energy: -506.061 where: short stacking energy: -223.607 Base-Backbone interact. energy: -0.143 local terms energy: -243.627966 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -64.671 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: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -719.623771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.623771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.486141 (E_RNA) where: Base-Base interactions energy: -488.361 where: short stacking energy: -214.407 Base-Backbone interact. energy: -0.556 local terms energy: -231.569602 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -707.798879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.798879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.007743 (E_RNA) where: Base-Base interactions energy: -491.040 where: short stacking energy: -203.983 Base-Backbone interact. energy: 0.081 local terms energy: -219.048428 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -60.768 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: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -692.796323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.796323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.400821 (E_RNA) where: Base-Base interactions energy: -488.465 where: short stacking energy: -188.172 Base-Backbone interact. energy: 0.722 local terms energy: -206.657086 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -667.520045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.520045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.809094 (E_RNA) where: Base-Base interactions energy: -469.869 where: short stacking energy: -202.347 Base-Backbone interact. energy: -1.177 local terms energy: -198.763683 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -55.567 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: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -665.860590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.860590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.893557 (E_RNA) where: Base-Base interactions energy: -452.875 where: short stacking energy: -190.128 Base-Backbone interact. energy: -0.447 local terms energy: -213.571994 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -562.175426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.175426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184843 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -162.156 Base-Backbone interact. energy: 0.375 local terms energy: -158.503958 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.294 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: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -855.248635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.248635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.086693 (E_RNA) where: Base-Base interactions energy: -606.786 where: short stacking energy: -254.854 Base-Backbone interact. energy: -0.275 local terms energy: -249.025378 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -834.326250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.326250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.344193 (E_RNA) where: Base-Base interactions energy: -577.654 where: short stacking energy: -238.376 Base-Backbone interact. energy: -0.342 local terms energy: -257.348285 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: 1.018 (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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -790.494735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.494735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.951794 (E_RNA) where: Base-Base interactions energy: -539.373 where: short stacking energy: -230.518 Base-Backbone interact. energy: -0.498 local terms energy: -251.080405 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -749.696804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.696804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.652777 (E_RNA) where: Base-Base interactions energy: -515.385 where: short stacking energy: -215.037 Base-Backbone interact. energy: 1.245 local terms energy: -237.512064 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -63.567 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: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -725.523432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.523432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.120685 (E_RNA) where: Base-Base interactions energy: -490.381 where: short stacking energy: -208.758 Base-Backbone interact. energy: -0.777 local terms energy: -235.962245 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -69.209 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: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -715.606127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.606127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.998045 (E_RNA) where: Base-Base interactions energy: -489.591 where: short stacking energy: -206.895 Base-Backbone interact. energy: -0.541 local terms energy: -228.867030 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -60.728 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: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -712.629047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.629047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.397951 (E_RNA) where: Base-Base interactions energy: -502.313 where: short stacking energy: -205.854 Base-Backbone interact. energy: 0.058 local terms energy: -212.143548 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -675.275522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.275522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.135767 (E_RNA) where: Base-Base interactions energy: -474.197 where: short stacking energy: -202.132 Base-Backbone interact. energy: -0.270 local terms energy: -203.669485 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -661.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.129577 (E_RNA) where: Base-Base interactions energy: -474.057 where: short stacking energy: -211.662 Base-Backbone interact. energy: -1.048 local terms energy: -187.023915 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -579.712223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744139 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.222 local terms energy: -192.847098 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -40.965 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -840.370599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.370599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.165614 (E_RNA) where: Base-Base interactions energy: -592.086 where: short stacking energy: -241.028 Base-Backbone interact. energy: -0.385 local terms energy: -248.695275 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -60.660 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -837.705858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.705858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.520306 (E_RNA) where: Base-Base interactions energy: -601.007 where: short stacking energy: -255.888 Base-Backbone interact. energy: -0.772 local terms energy: -237.740879 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -65.859 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: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -791.598091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.598091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.840075 (E_RNA) where: Base-Base interactions energy: -549.693 where: short stacking energy: -227.903 Base-Backbone interact. energy: -0.786 local terms energy: -241.360942 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -67.022 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -750.795423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.795423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.439151 (E_RNA) where: Base-Base interactions energy: -510.357 where: short stacking energy: -223.024 Base-Backbone interact. energy: -0.037 local terms energy: -242.045303 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -66.812 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: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -740.144972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.144972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.845032 (E_RNA) where: Base-Base interactions energy: -508.979 where: short stacking energy: -210.014 Base-Backbone interact. energy: -0.589 local terms energy: -231.276504 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -63.527 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: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -743.981811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.981811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.892831 (E_RNA) where: Base-Base interactions energy: -513.882 where: short stacking energy: -216.618 Base-Backbone interact. energy: -0.496 local terms energy: -230.514685 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -702.131689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.131689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.987326 (E_RNA) where: Base-Base interactions energy: -491.716 where: short stacking energy: -213.584 Base-Backbone interact. energy: -1.225 local terms energy: -210.045932 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -65.086 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: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -680.791409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.791409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.369771 (E_RNA) where: Base-Base interactions energy: -476.029 where: short stacking energy: -189.431 Base-Backbone interact. energy: -1.500 local terms energy: -204.840732 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -57.108 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -643.426889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.173051 (E_RNA) where: Base-Base interactions energy: -450.423 where: short stacking energy: -189.570 Base-Backbone interact. energy: -0.827 local terms energy: -192.923088 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -553.952427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.706551 (E_RNA) where: Base-Base interactions energy: -369.084 where: short stacking energy: -162.272 Base-Backbone interact. energy: 2.835 local terms energy: -192.456654 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -843.805379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.805379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.896851 (E_RNA) where: Base-Base interactions energy: -585.090 where: short stacking energy: -241.479 Base-Backbone interact. energy: -1.104 local terms energy: -259.703049 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -827.109006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.109006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.618505 (E_RNA) where: Base-Base interactions energy: -595.402 where: short stacking energy: -241.742 Base-Backbone interact. energy: 0.489 local terms energy: -232.705112 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -782.215444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.215444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.540785 (E_RNA) where: Base-Base interactions energy: -527.532 where: short stacking energy: -239.106 Base-Backbone interact. energy: -0.763 local terms energy: -255.245711 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -69.221 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -780.423575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.423575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.424772 (E_RNA) where: Base-Base interactions energy: -545.306 where: short stacking energy: -228.997 Base-Backbone interact. energy: -0.842 local terms energy: -235.277470 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -62.293 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -745.181734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.181734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.808432 (E_RNA) where: Base-Base interactions energy: -509.398 where: short stacking energy: -219.979 Base-Backbone interact. energy: -0.370 local terms energy: -237.040074 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -728.430109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.430109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.232880 (E_RNA) where: Base-Base interactions energy: -503.358 where: short stacking energy: -218.346 Base-Backbone interact. energy: 1.040 local terms energy: -226.914829 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -63.397 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: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -705.060839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.060839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.403251 (E_RNA) where: Base-Base interactions energy: -507.201 where: short stacking energy: -198.198 Base-Backbone interact. energy: -1.199 local terms energy: -198.003640 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -56.569 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -683.356032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.356032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.857792 (E_RNA) where: Base-Base interactions energy: -481.662 where: short stacking energy: -195.190 Base-Backbone interact. energy: -0.470 local terms energy: -202.725773 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -657.798168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.798168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.611852 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -184.593 Base-Backbone interact. energy: -1.144 local terms energy: -209.013992 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -592.514118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822898 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -175.416 Base-Backbone interact. energy: 0.412 local terms energy: -187.855683 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 2.309 (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: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -857.533194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.533194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.377320 (E_RNA) where: Base-Base interactions energy: -590.409 where: short stacking energy: -249.820 Base-Backbone interact. energy: -0.498 local terms energy: -268.470249 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: 1.844 (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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -836.771193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.771193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.528010 (E_RNA) where: Base-Base interactions energy: -586.702 where: short stacking energy: -228.840 Base-Backbone interact. energy: -0.472 local terms energy: -250.353596 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -63.712 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -786.261828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.261828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.394258 (E_RNA) where: Base-Base interactions energy: -535.649 where: short stacking energy: -242.409 Base-Backbone interact. energy: -0.451 local terms energy: -252.294052 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -770.598097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.598097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.154595 (E_RNA) where: Base-Base interactions energy: -530.820 where: short stacking energy: -212.838 Base-Backbone interact. energy: 1.024 local terms energy: -241.359228 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -59.580 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: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -759.818536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.818536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.054700 (E_RNA) where: Base-Base interactions energy: -520.873 where: short stacking energy: -225.333 Base-Backbone interact. energy: 1.221 local terms energy: -242.402321 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -68.956 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -730.947962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.947962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.780109 (E_RNA) where: Base-Base interactions energy: -503.381 where: short stacking energy: -216.567 Base-Backbone interact. energy: -0.510 local terms energy: -228.888899 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -689.295834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.295834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.160180 (E_RNA) where: Base-Base interactions energy: -473.442 where: short stacking energy: -206.421 Base-Backbone interact. energy: -1.976 local terms energy: -214.742443 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -56.429 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -652.394243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.394243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.462989 (E_RNA) where: Base-Base interactions energy: -445.310 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.421 local terms energy: -209.731632 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -656.929595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.929595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.333879 (E_RNA) where: Base-Base interactions energy: -468.284 where: short stacking energy: -185.844 Base-Backbone interact. energy: 0.061 local terms energy: -189.111548 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -589.377113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.567973 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -154.355 Base-Backbone interact. energy: 0.010 local terms energy: -192.940280 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -874.076336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.076336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.558734 (E_RNA) where: Base-Base interactions energy: -610.017 where: short stacking energy: -266.476 Base-Backbone interact. energy: -0.106 local terms energy: -265.435902 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -843.548706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.548706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.325352 (E_RNA) where: Base-Base interactions energy: -598.161 where: short stacking energy: -240.230 Base-Backbone interact. energy: -0.216 local terms energy: -245.948011 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 0.777 (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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -780.304908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.304908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.103665 (E_RNA) where: Base-Base interactions energy: -526.680 where: short stacking energy: -231.117 Base-Backbone interact. energy: -0.824 local terms energy: -254.599185 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -66.686 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: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -781.123447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.123447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.665265 (E_RNA) where: Base-Base interactions energy: -561.999 where: short stacking energy: -229.039 Base-Backbone interact. energy: 0.274 local terms energy: -219.941147 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -735.931609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.931609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.617348 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -199.524 Base-Backbone interact. energy: -0.687 local terms energy: -248.101003 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -719.804383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.804383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.304927 (E_RNA) where: Base-Base interactions energy: -491.972 where: short stacking energy: -212.017 Base-Backbone interact. energy: -0.470 local terms energy: -228.862750 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -56.986 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: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -701.444186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.444186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.057787 (E_RNA) where: Base-Base interactions energy: -476.977 where: short stacking energy: -199.758 Base-Backbone interact. energy: -0.169 local terms energy: -224.911220 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -659.553063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.553063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.965768 (E_RNA) where: Base-Base interactions energy: -461.395 where: short stacking energy: -194.584 Base-Backbone interact. energy: -0.625 local terms energy: -201.945129 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -663.893305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.893305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.387710 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.724 local terms energy: -216.053918 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -60.008 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: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -595.903265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760036 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -183.530 Base-Backbone interact. energy: -1.494 local terms energy: -191.411380 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -851.569997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.569997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.518726 (E_RNA) where: Base-Base interactions energy: -589.813 where: short stacking energy: -258.565 Base-Backbone interact. energy: -0.242 local terms energy: -263.464311 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -71.265 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -796.750815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.750815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.193907 (E_RNA) where: Base-Base interactions energy: -546.390 where: short stacking energy: -229.577 Base-Backbone interact. energy: -0.361 local terms energy: -251.442991 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -826.686620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.686620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.257117 (E_RNA) where: Base-Base interactions energy: -588.262 where: short stacking energy: -231.731 Base-Backbone interact. energy: -1.558 local terms energy: -237.437695 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -57.363 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -774.406791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.406791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.723126 (E_RNA) where: Base-Base interactions energy: -538.092 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.765 local terms energy: -235.866405 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -763.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.962949 (E_RNA) where: Base-Base interactions energy: -531.953 where: short stacking energy: -206.222 Base-Backbone interact. energy: 0.020 local terms energy: -234.030605 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -700.811656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.811656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.373478 (E_RNA) where: Base-Base interactions energy: -487.781 where: short stacking energy: -192.135 Base-Backbone interact. energy: 1.169 local terms energy: -214.761638 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -54.332 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: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -717.115604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.115604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.358457 (E_RNA) where: Base-Base interactions energy: -512.821 where: short stacking energy: -213.156 Base-Backbone interact. energy: 1.634 local terms energy: -208.172077 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -668.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.336369 (E_RNA) where: Base-Base interactions energy: -465.372 where: short stacking energy: -195.605 Base-Backbone interact. energy: -0.903 local terms energy: -203.061985 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -650.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.294111 (E_RNA) where: Base-Base interactions energy: -454.260 where: short stacking energy: -186.990 Base-Backbone interact. energy: -0.257 local terms energy: -199.776879 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -615.161861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.161861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.857091 (E_RNA) where: Base-Base interactions energy: -415.430 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.538 local terms energy: -200.888233 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.579 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: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -845.867204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.867204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.052708 (E_RNA) where: Base-Base interactions energy: -579.189 where: short stacking energy: -250.571 Base-Backbone interact. energy: 0.862 local terms energy: -269.725456 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -70.539 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: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -794.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.787930 (E_RNA) where: Base-Base interactions energy: -543.818 where: short stacking energy: -245.186 Base-Backbone interact. energy: 0.355 local terms energy: -252.324482 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -70.098 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -823.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.260579 (E_RNA) where: Base-Base interactions energy: -580.556 where: short stacking energy: -233.659 Base-Backbone interact. energy: -0.472 local terms energy: -243.232380 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -64.369 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: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -777.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.523063 (E_RNA) where: Base-Base interactions energy: -541.455 where: short stacking energy: -221.125 Base-Backbone interact. energy: -0.646 local terms energy: -236.422415 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -60.930 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -740.468123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.468123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.378530 (E_RNA) where: Base-Base interactions energy: -516.653 where: short stacking energy: -219.172 Base-Backbone interact. energy: -0.073 local terms energy: -224.652099 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -66.041 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: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -721.551094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.551094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.942248 (E_RNA) where: Base-Base interactions energy: -504.452 where: short stacking energy: -207.386 Base-Backbone interact. energy: -0.607 local terms energy: -217.883856 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -703.844683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.844683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.767694 (E_RNA) where: Base-Base interactions energy: -494.437 where: short stacking energy: -201.019 Base-Backbone interact. energy: -0.611 local terms energy: -211.720117 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -682.080760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.080760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.793590 (E_RNA) where: Base-Base interactions energy: -455.626 where: short stacking energy: -196.193 Base-Backbone interact. energy: -1.647 local terms energy: -225.520083 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -625.162789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.162789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.275160 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -174.470 Base-Backbone interact. energy: 0.901 local terms energy: -208.311172 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -622.571369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.501649 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.771 local terms energy: -199.321325 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -833.049264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.049264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.748325 (E_RNA) where: Base-Base interactions energy: -571.076 where: short stacking energy: -256.121 Base-Backbone interact. energy: -0.267 local terms energy: -263.405742 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -76.394 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: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -831.039253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.039253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.486784 (E_RNA) where: Base-Base interactions energy: -577.934 where: short stacking energy: -236.082 Base-Backbone interact. energy: -0.468 local terms energy: -253.084849 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -816.061431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.061431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.339951 (E_RNA) where: Base-Base interactions energy: -551.698 where: short stacking energy: -246.422 Base-Backbone interact. energy: 0.078 local terms energy: -265.720148 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -78.691 Dist. restrs. and SS energy: 1.279 (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: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -753.203239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.203239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.437217 (E_RNA) where: Base-Base interactions energy: -526.824 where: short stacking energy: -213.993 Base-Backbone interact. energy: -0.710 local terms energy: -225.903298 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -768.688032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.688032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.500570 (E_RNA) where: Base-Base interactions energy: -529.825 where: short stacking energy: -225.236 Base-Backbone interact. energy: -0.787 local terms energy: -238.888127 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -719.924589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.924589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.480003 (E_RNA) where: Base-Base interactions energy: -483.239 where: short stacking energy: -207.190 Base-Backbone interact. energy: 4.341 local terms energy: -241.582121 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -62.813 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -712.030196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.030196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.929680 (E_RNA) where: Base-Base interactions energy: -492.680 where: short stacking energy: -208.529 Base-Backbone interact. energy: -0.588 local terms energy: -220.661421 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -616.649325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.649325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.895251 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.342 local terms energy: -201.442137 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -663.558460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.558460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.725154 (E_RNA) where: Base-Base interactions energy: -476.209 where: short stacking energy: -207.820 Base-Backbone interact. energy: -0.316 local terms energy: -189.199488 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -56.022 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: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -629.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.574429 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -174.990 Base-Backbone interact. energy: 0.222 local terms energy: -195.594746 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.025 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: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -820.707304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.707304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.014643 (E_RNA) where: Base-Base interactions energy: -558.423 where: short stacking energy: -237.948 Base-Backbone interact. energy: -0.534 local terms energy: -263.057423 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -70.715 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: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -829.752110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.752110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.269263 (E_RNA) where: Base-Base interactions energy: -565.942 where: short stacking energy: -241.177 Base-Backbone interact. energy: -0.579 local terms energy: -264.747782 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -74.712 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -768.120310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.120310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.706974 (E_RNA) where: Base-Base interactions energy: -530.849 where: short stacking energy: -223.759 Base-Backbone interact. energy: -0.204 local terms energy: -237.653925 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -767.121090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.121090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.996488 (E_RNA) where: Base-Base interactions energy: -528.551 where: short stacking energy: -219.039 Base-Backbone interact. energy: -0.828 local terms energy: -238.617524 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -65.292 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: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -702.782623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.782623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.878138 (E_RNA) where: Base-Base interactions energy: -481.147 where: short stacking energy: -182.714 Base-Backbone interact. energy: -0.236 local terms energy: -222.494864 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -55.765 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: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -727.223110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.223110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.318909 (E_RNA) where: Base-Base interactions energy: -505.178 where: short stacking energy: -206.753 Base-Backbone interact. energy: -1.076 local terms energy: -223.064557 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -688.074462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.074462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.240878 (E_RNA) where: Base-Base interactions energy: -460.131 where: short stacking energy: -204.828 Base-Backbone interact. energy: -0.298 local terms energy: -229.811488 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -65.783 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: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -649.887985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.887985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.846096 (E_RNA) where: Base-Base interactions energy: -451.945 where: short stacking energy: -192.402 Base-Backbone interact. energy: -0.229 local terms energy: -205.672853 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -679.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.201559 (E_RNA) where: Base-Base interactions energy: -470.711 where: short stacking energy: -201.185 Base-Backbone interact. energy: 1.468 local terms energy: -210.957882 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -636.437038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.437038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.564194 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.774 local terms energy: -190.720872 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -46.862 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) out arg RESULTS//1/rna-f38051f9_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -834.145039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.145039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.500706 (E_RNA) where: Base-Base interactions energy: -585.565 where: short stacking energy: -212.013 Base-Backbone interact. energy: -0.991 local terms energy: -247.944895 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -799.385537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.385537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.319643 (E_RNA) where: Base-Base interactions energy: -559.223 where: short stacking energy: -224.473 Base-Backbone interact. energy: -1.219 local terms energy: -242.878132 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 3.934 (S_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: 499 Temperature: 1.000000 Total energy: -800.982142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.982142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.472988 (E_RNA) where: Base-Base interactions energy: -552.119 where: short stacking energy: -243.721 Base-Backbone interact. energy: 0.968 local terms energy: -250.322370 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -70.348 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -755.451820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.451820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.449298 (E_RNA) where: Base-Base interactions energy: -517.331 where: short stacking energy: -221.920 Base-Backbone interact. energy: -0.132 local terms energy: -239.986326 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -727.407898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.407898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.132362 (E_RNA) where: Base-Base interactions energy: -510.583 where: short stacking energy: -202.692 Base-Backbone interact. energy: -0.738 local terms energy: -216.811569 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -734.855275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.855275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.310198 (E_RNA) where: Base-Base interactions energy: -514.240 where: short stacking energy: -212.443 Base-Backbone interact. energy: -0.350 local terms energy: -220.720231 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -704.713563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.713563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.271319 (E_RNA) where: Base-Base interactions energy: -503.926 where: short stacking energy: -207.022 Base-Backbone interact. energy: -0.718 local terms energy: -205.627414 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -688.516429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.516429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.101475 (E_RNA) where: Base-Base interactions energy: -478.880 where: short stacking energy: -203.455 Base-Backbone interact. energy: -1.239 local terms energy: -209.982280 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -610.960345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.960345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.777773 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -144.800 Base-Backbone interact. energy: 1.787 local terms energy: -194.546049 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -40.071 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -619.321783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.321783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.870504 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.931 local terms energy: -196.121221 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)